Gaussian 09 GINC-KIMIK2019 CBGUSER 000100783 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17599999999987 0 1 AuxInfo=1/0/N:17,16,19,14,11,12,15,13,9,18,10,8,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:33O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;s3;s2s4s6;s2s3;s6;s5s9;s2;s8;s12;s11s13;s4s10;s9;s13;s1s5;s18;s11;s12;s14;s15;s16;s16;s16;s5;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3519.inp" -scrdir="/scratch/" chk=000100783.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 4 4 5 5 5 6 6 8 9 9 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 19 19 19 18 7 8 11 6 8 7 15 10 18 27 7 9 12 10 16 15 14 20 13 21 14 17 22 23 24 25 26 28 29 30 19 31 32 33 1.2268 1.374 1.3933 1.3914 1.3725 1.3186 1.3462 1.3545 1.3958 1.4008 1.0165 1.3888 1.4011 1.4263 1.394 1.4941 1.3902 1.3427 1.0832 1.351 1.085 1.462 1.4979 1.0841 1.0809 1.0951 1.0951 1.095 1.0953 1.0954 1.0953 1.5081 1.0936 1.0935 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 7 10 10 18 3 3 7 2 2 4 2 2 3 6 6 10 5 5 9 2 2 14 8 8 13 12 12 14 11 11 13 4 4 10 9 9 9 24 24 25 13 13 13 28 28 29 1 1 5 18 18 18 31 31 32 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 8 11 11 8 15 18 27 27 7 9 9 4 6 6 3 12 12 10 16 16 9 15 15 14 20 20 13 21 21 14 17 17 13 22 22 10 23 23 24 25 26 25 26 26 28 29 30 29 30 30 5 19 19 31 32 33 32 33 33 106.6437 129.9584 123.3979 105.4876 112.6023 128.1096 116.0715 115.8189 110.8674 131.1972 117.9354 127.4148 105.4111 127.1741 111.5903 117.1022 131.3076 117.356 121.8932 120.7508 121.381 119.7245 118.8945 119.1774 118.1561 122.6666 120.2097 118.5124 121.2779 120.6029 122.7089 116.6882 119.5099 121.0835 119.4066 126.0377 110.1309 123.8313 110.6492 111.3917 110.6502 107.2846 109.4666 107.2763 110.5857 111.8709 110.5879 107.5799 108.4975 107.5808 127.4583 120.7969 111.7445 109.7493 109.8214 109.8405 108.97 109.5413 108.8981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 7 7 11 11 7 7 8 8 8 8 6 6 15 15 7 7 18 18 27 27 10 10 27 27 3 3 9 9 3 3 7 7 2 2 3 3 6 6 16 16 6 6 6 10 10 10 5 5 9 9 2 2 20 20 8 8 21 21 12 12 17 17 12 12 12 14 14 14 1 1 1 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 7 7 7 7 8 8 8 8 11 11 11 11 6 6 8 8 7 7 15 15 10 10 10 10 18 18 18 18 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 16 16 16 16 16 16 15 15 15 15 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 4 6 4 6 3 12 3 12 14 20 14 20 7 9 2 12 2 6 10 23 9 15 9 15 1 19 1 19 2 4 2 4 10 16 10 16 13 21 13 21 5 15 5 15 24 25 26 24 25 26 4 23 4 23 13 22 13 22 14 17 14 17 11 22 11 22 28 29 30 28 29 30 31 32 33 31 32 33 179.9914 0.0043 -0.0053 -179.9924 -0.0039 -179.9838 179.9931 0.0132 -179.9986 -0.017 0.0052 179.9868 0.0012 -179.9787 0.0017 179.9779 -179.9849 -0.0005 0.0037 179.9841 -179.999 0.0058 0.0197 -179.9754 0.1858 -179.9986 -179.8329 -0.0173 -0.0035 -179.9907 179.9794 -0.0078 179.9914 -0.036 0.0126 179.9853 -0.0074 179.9745 -179.9826 -0.0007 179.9949 -0.0099 0.0219 -179.9829 -119.229 0.0219 119.263 60.7427 179.9936 -60.7653 179.9969 0.019 0.0017 -179.9763 -0.028 179.9984 179.9913 0.0177 -0.0151 179.9786 -179.9965 -0.0028 0.0337 -179.9922 -179.9604 0.0138 119.8962 0.0005 -119.8979 -60.1099 179.9944 60.096 118.2997 -1.4722 -121.2122 -61.5299 178.6983 58.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8738 LenP2D= 28594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.70D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00658 0.00794 0.00844 0.01077 0.01506 0.01588 0.01681 0.01711 0.01714 0.01747 0.01879 0.01972 0.02005 0.02051 0.02055 0.02138 0.02144 0.02197 0.02243 0.02259 0.02298 0.02306 0.02387 0.02480 0.07057 0.07129 0.07133 0.07250 0.07448 0.07451 0.13289 0.15088 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16048 0.16147 0.21286 0.22376 0.23170 0.23500 0.23708 0.24470 0.24702 0.25000 0.25000 0.25000 0.25000 0.25179 0.27481 0.31208 0.32738 0.33172 0.33821 0.34202 0.34208 0.34220 0.34235 0.34243 0.34287 0.34387 0.34398 0.34501 0.35392 0.35486 0.35613 0.35629 0.38553 0.39356 0.40392 0.42769 0.43063 0.44156 0.44858 0.44951 0.46062 0.46907 0.47213 0.49958 0.51407 0.53065 0.54091 0.56210 0.57451 0.59243 0.89755 RFO step: Lambda=-3.62455839D-06. 1 2 3 0.00143279 0.00000192 0.00000000 0.00000111 0.00000028 0.00000028 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 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 2.38832 2.66121 2.72120 2.61390 2.65152 2.57339 2.54419 2.57631 2.69159 2.64673 1.93271 2.71183 2.67614 2.69625 2.69892 2.86030 2.72013 2.61567 2.06416 2.64152 2.06583 2.73708 2.86243 2.06726 2.06008 2.09502 2.08142 2.09502 2.09126 2.08379 2.09126 2.89248 2.08995 2.07744 2.08982 1.85404 2.28487 2.14428 1.82487 2.00189 2.25944 2.00698 2.01677 1.95114 2.27063 2.06141 2.22531 1.83626 2.22162 1.95846 2.04758 2.27714 2.01891 2.10443 2.15985 2.04346 2.12496 2.11477 2.07396 2.02636 2.18287 2.10510 2.05175 2.12634 2.08097 2.12436 2.07785 2.11448 2.07653 2.09218 2.14778 2.04924 2.08617 1.95702 1.90407 1.95703 1.87906 1.88446 1.87904 1.93783 1.94967 1.93784 1.88406 1.86717 1.88406 2.16317 2.14166 1.97836 1.94185 1.89336 1.94510 1.89658 1.88818 1.89780 -3.14151 0.00004 0.00007 -3.14157 -0.00004 3.14154 3.14157 -0.00003 -3.14154 0.00003 0.00003 -3.14158 0.00000 3.14154 0.00002 -3.14156 3.14151 -0.00002 0.00002 3.14151 -3.14045 0.00110 0.00028 -3.14135 -0.00180 3.13871 3.14066 -0.00202 -0.00002 3.14152 -3.14157 -0.00002 -3.14146 -0.00001 0.00008 3.14152 0.00001 -3.14158 -3.14159 0.00000 3.14147 -0.00008 0.00003 -3.14152 -2.07983 0.00006 2.07993 1.06160 3.14149 -1.06183 -3.14151 0.00019 0.00004 -3.14145 -0.00001 3.14158 -3.14158 0.00002 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 2.10415 0.00002 -2.10413 -1.03744 -3.14158 1.03746 2.06034 -0.02500 -2.11382 -1.08018 3.11766 1.02885 0.00024 -0.00028 -0.00001 -0.00018 -0.00059 -0.00025 0.00006 -0.00040 -0.00009 -0.00046 0.00000 -0.00038 0.00014 -0.00011 -0.00046 -0.00003 -0.00012 -0.00001 -0.00002 0.00004 -0.00004 -0.00007 -0.00004 -0.00005 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00018 -0.00001 -0.00007 -0.00001 -0.00011 0.00007 0.00004 -0.00007 0.00002 -0.00022 0.00002 0.00020 0.00023 -0.00010 -0.00013 0.00003 -0.00005 0.00002 0.00000 -0.00005 0.00005 0.00006 -0.00002 -0.00004 0.00010 -0.00013 0.00004 0.00005 0.00017 -0.00022 0.00001 0.00011 -0.00012 0.00001 -0.00023 0.00021 -0.00007 -0.00009 0.00016 -0.00001 -0.00009 0.00010 -0.00001 0.00006 -0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00015 0.00019 0.00005 0.00000 0.00004 -0.00002 -0.00006 -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 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00013 -0.00011 -0.00031 0.00005 -0.00033 -0.00018 0.00005 -0.00013 -0.00014 -0.00027 -0.00008 -0.00044 0.00016 0.00009 -0.00016 -0.00004 -0.00035 -0.00011 -0.00008 -0.00015 -0.00010 0.00012 0.00002 -0.00010 0.00003 -0.00014 -0.00008 -0.00014 -0.00010 -0.00012 -0.00010 -0.00009 -0.00011 -0.00014 -0.00011 0.00004 0.00003 -0.00007 0.00037 0.00013 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0.00001 -0.00011 0.00000 0.00011 -0.00011 -0.00001 0.00010 0.00010 0.00007 0.00005 -0.00007 -0.00010 -0.00012 0.00057 -0.00043 0.00043 -0.00060 -0.00117 -0.00016 -0.00005 -0.00085 0.00012 -0.00105 0.00006 -0.00070 0.00035 -0.00051 -0.00104 -0.00008 0.00010 0.00018 -0.00002 0.00038 -0.00006 -0.00053 -0.00014 -0.00007 -0.00002 -0.00005 -0.00006 -0.00005 -0.00003 -0.00003 -0.00004 -0.00076 0.00006 -0.00014 0.00004 -0.00032 0.00027 0.00005 -0.00068 0.00018 -0.00017 -0.00067 0.00084 0.00106 -0.00057 -0.00049 0.00007 -0.00032 0.00025 0.00026 -0.00024 -0.00002 0.00018 -0.00019 0.00001 -0.00058 0.00035 0.00023 0.00020 0.00107 -0.00126 0.00014 0.00066 -0.00080 0.00004 -0.00122 0.00117 -0.00019 -0.00095 0.00114 -0.00034 0.00011 0.00023 0.00000 0.00013 0.00000 0.00001 -0.00016 0.00001 0.00019 -0.00030 0.00018 0.00007 -0.00021 0.00007 0.00015 -0.00090 0.00075 0.00043 -0.00014 0.00032 -0.00008 -0.00053 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00002 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-0.00290 -0.00300 -0.00312 0.00055 0.00045 0.00033 2.38877 2.66067 2.72131 2.61335 2.65002 2.57305 2.54419 2.57534 2.69156 2.64541 1.93268 2.71069 2.67664 2.69583 2.69771 2.86018 2.71988 2.61573 2.06406 2.64175 2.06567 2.73667 2.86232 2.06709 2.06009 2.09484 2.08128 2.09483 2.09112 2.08364 2.09112 2.89163 2.08989 2.07716 2.08976 1.85376 2.28517 2.14426 1.82456 2.00220 2.25864 2.00663 2.01792 1.95194 2.27029 2.06095 2.22545 1.83609 2.22164 1.95842 2.04737 2.27740 2.01924 2.10422 2.15973 2.04372 2.12470 2.11477 2.07432 2.02771 2.18115 2.10527 2.05262 2.12530 2.08102 2.12308 2.07909 2.11414 2.07564 2.09341 2.14758 2.04878 2.08683 1.95692 1.90459 1.95694 1.87893 1.88439 1.87891 1.93810 1.94937 1.93811 1.88400 1.86704 1.88400 2.16314 2.14067 1.97936 1.94227 1.89342 1.94544 1.89643 1.88760 1.89770 -3.14152 0.00002 0.00006 -3.14158 -0.00003 3.14154 3.14157 -0.00005 -3.14156 0.00004 0.00003 -3.14156 -0.00001 3.14150 0.00002 -3.14154 3.14150 -0.00004 0.00000 3.14152 -3.14014 0.00149 0.00024 -3.14131 -0.00043 3.13657 -3.14081 -0.00381 -0.00001 3.14153 -3.14153 0.00002 -3.14146 0.00003 0.00004 3.14153 0.00003 -3.14155 3.14159 0.00000 3.14156 -0.00007 0.00007 -3.14156 -2.08001 -0.00002 2.07997 1.06147 3.14146 -1.06174 -3.14158 0.00009 0.00006 -3.14146 0.00002 -3.14159 -3.14158 0.00000 0.00001 -3.14157 -3.14159 0.00001 -0.00004 3.14157 3.14155 -0.00004 2.10407 0.00003 -2.10401 -1.03751 -3.14155 1.03759 2.05744 -0.02801 -2.11694 -1.07963 3.11811 1.02918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000588 0.000108 0.004750 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.633865e-06 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 1 2 2 2 3 3 4 4 5 5 5 6 6 8 9 9 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 19 19 19 18 7 8 11 6 8 7 15 10 18 27 7 9 12 10 16 15 14 20 13 21 14 17 22 23 24 25 26 28 29 30 19 31 32 33 1.2638 1.4082 1.44 1.3832 1.4031 1.3618 1.3463 1.3633 1.4243 1.4006 1.0227 1.435 1.4162 1.4268 1.4282 1.5136 1.4394 1.3842 1.0923 1.3978 1.0932 1.4484 1.5147 1.0939 1.0901 1.1086 1.1014 1.1086 1.1066 1.1027 1.1066 1.5306 1.106 1.0993 1.1059 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 8 6 7 10 10 18 3 3 7 2 2 4 2 2 3 6 6 10 5 5 9 2 2 14 8 8 13 12 12 14 11 11 13 4 4 10 9 9 9 24 24 25 13 13 13 28 28 29 1 1 5 18 18 18 31 31 32 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 8 11 11 8 15 18 27 27 7 9 9 4 6 6 3 12 12 10 16 16 9 15 15 14 20 20 13 21 21 14 17 17 13 22 22 10 23 23 24 25 26 25 26 26 28 29 30 29 30 30 5 19 19 31 32 33 32 33 33 106.2286 130.9131 122.8582 104.5576 114.6996 129.4564 114.9914 115.5522 111.7923 130.0977 118.11 127.5009 105.2099 127.2892 112.2116 117.3179 130.4705 115.6748 120.5752 123.7501 117.0814 121.7511 121.1675 118.829 116.1017 125.0693 120.6133 117.5566 121.8301 119.2308 121.7171 119.0521 121.1507 118.9764 119.8729 123.0589 117.4126 119.5285 112.1291 109.0954 112.1296 107.6622 107.9713 107.6613 111.0293 111.7079 111.0299 107.9489 106.9808 107.9489 123.9403 122.708 113.3517 111.2598 108.4813 111.4458 108.6662 108.1847 108.7359 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 8 11 11 7 7 11 11 7 7 8 8 8 8 6 6 15 15 7 7 18 18 27 27 10 10 27 27 3 3 9 9 3 3 7 7 2 2 3 3 6 6 16 16 6 6 6 10 10 10 5 5 9 9 2 2 20 20 8 8 21 21 12 12 17 17 12 12 12 14 14 14 1 1 1 5 5 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 7 7 7 7 8 8 8 8 11 11 11 11 6 6 8 8 7 7 15 15 10 10 10 10 18 18 18 18 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 16 16 16 16 16 16 15 15 15 15 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 4 6 4 6 3 12 3 12 14 20 14 20 7 9 2 12 2 6 10 23 9 15 9 15 1 19 1 19 2 4 2 4 10 16 10 16 13 21 13 21 5 15 5 15 24 25 26 24 25 26 4 23 4 23 13 22 13 22 14 17 14 17 11 22 11 22 28 29 30 28 29 30 31 32 33 31 32 -179.995 0.0021 0.004 -179.9989 -0.0023 179.9972 179.9986 -0.0019 -179.9969 0.002 0.002 -179.9992 0.0 179.9967 0.0014 -179.998 179.9952 -0.0013 0.0009 179.995 -179.9345 0.0632 0.016 -179.9863 -0.103 179.8347 -180.0533 -0.1156 -0.0014 179.9957 -179.9985 -0.0014 -179.9922 -0.0006 0.0043 179.9959 0.0007 -179.9992 180.0001 0.0002 179.9929 -0.0048 0.0016 -179.9961 -119.1654 0.0032 119.171 60.8254 179.994 -60.8382 -179.9953 0.0107 0.0022 -179.9917 -0.0008 -180.0004 -179.9995 0.0009 0.0003 -179.9998 -179.9998 0.0001 -0.0003 179.9993 179.9998 -0.0005 120.5592 0.001 -120.5576 -59.441 -179.9991 59.4422 118.0489 -1.4326 -121.1128 -61.8897 178.6288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17599999999987 AuxInfo=1/0/N:17,16,19,14,11,12,15,13,9,18,10,8,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:33O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;s3;s2s4s6;s2s3;s6;s5s9;s2;s8;s12;s11s13;s4s10;s9;s13;s1s5;s18;s11;s12;s14;s15;s16;s16;s16;s5;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431237 0.000000 6.666206 2.243235 0.000000 4.098001 2.438791 3.576119 0.000000 2.357421 5.441239 4.942682 3.689652 0.000000 5.298045 2.197932 1.372493 2.449562 3.684824 0.000000 5.099158 1.374006 2.273874 1.346174 4.086136 1.388816 0.000000 7.215148 1.393349 1.318563 3.534595 5.810869 2.142159 2.219458 0.000000 4.392963 3.517902 2.525844 2.863366 2.432736 1.401076 2.390602 3.523356 0.000000 3.010927 4.045427 3.719377 2.445948 1.395832 2.387757 2.692312 4.469176 1.394041 0.000000 7.177804 1.391435 3.562908 3.085540 6.544461 3.569071 2.505928 2.451916 4.834829 5.165366 0.000000 8.616070 2.405536 2.501177 4.800110 7.232879 3.553938 3.553252 1.426318 4.912756 5.895427 2.811142 0.000000 9.172952 2.741828 3.676432 5.142017 8.069985 4.491613 4.095846 2.408030 5.891541 6.686749 2.423687 1.350967 0.000000 8.509282 2.358127 4.113146 4.411895 7.763359 4.504305 3.678193 2.813030 5.863588 6.370441 1.342749 2.444064 1.461975 0.000000 2.857105 3.575209 4.057844 1.354451 2.409404 2.709730 2.246831 4.410033 2.397665 1.390180 4.408390 5.787062 6.317014 5.714775 0.000000 5.194242 4.724593 3.103433 4.357399 2.886304 2.531269 3.781460 4.358016 1.494096 2.511095 6.100328 5.601215 6.760909 6.987078 3.776637 0.000000 10.666932 4.237317 4.994992 6.619991 9.550697 5.935313 5.593722 3.807629 7.327721 8.172731 3.755348 2.501142 1.497876 2.519541 7.812166 8.098184 0.000000 1.226774 6.405692 6.220904 4.303386 1.400784 4.902237 5.032400 6.969488 3.764631 2.514754 7.349991 8.394995 9.116263 8.638920 2.951516 4.276563 10.612100 0.000000 2.382004 7.784487 7.334489 5.782903 2.408717 6.093360 6.413284 8.218162 4.810529 3.768730 8.796927 9.641084 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-0.0793 6.3610 2.5665 -0.0620 -0.0911 -6734.5789 -1152.1792 -134.1509 -298.0257 -0.3296 -61.4763 0.0362 0.4111 -0.0148 -1494.2555 -1329.2424 -220.7364 -0.6121 -0.3253 7.5583 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 0 240.17599999999987 AuxInfo=1/0/N:17,16,19,14,11,12,15,13,9,18,10,8,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:33O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;s3;s2s4s6;s2s3;s6;s5s9;s2;s8;s12;s11s13;s4s10;s9;s13;s1s5;s18;s11;s12;s14;s15;s16;s16;s16;s5;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.551453 0.000000 6.743217 2.326075 0.000000 4.203721 2.470667 3.649313 0.000000 2.352782 5.520151 4.976987 3.760416 0.000000 5.348883 2.258957 1.403123 2.492577 3.702926 0.000000 5.177281 1.408249 2.350130 1.346328 4.135363 1.435038 0.000000 7.327203 1.439994 1.361780 3.595062 5.876451 2.187177 2.278204 0.000000 4.413764 3.593235 2.556153 2.923363 2.433242 1.416153 2.445376 3.581759 0.000000 3.011813 4.097573 3.769333 2.464065 1.424326 2.407874 2.711166 4.529027 1.428207 0.000000 7.336005 1.383215 3.631488 3.133829 6.639064 3.625564 2.539268 2.479565 4.910715 5.222361 0.000000 8.735245 2.448492 2.532269 4.865277 7.296810 3.597646 3.613208 1.426792 4.967932 5.955674 2.847231 0.000000 9.351346 2.800519 3.761445 5.237632 8.187933 4.582639 4.185953 2.453761 5.997095 6.788266 2.467364 1.397831 0.000000 8.701354 2.382347 4.178038 4.498102 7.879925 4.575556 3.744631 2.831939 5.954798 6.455641 1.384154 2.455434 1.448401 0.000000 2.913731 3.638842 4.164336 1.363326 2.501688 2.787097 2.281494 4.505128 2.497933 1.439432 4.471915 5.882148 6.439302 5.816678 0.000000 5.229958 4.797653 3.098355 4.436808 2.917570 2.545024 3.845993 4.395126 1.513605 2.594759 6.169996 5.627065 6.842041 7.058439 3.909694 0.000000 10.865538 4.314189 5.072318 6.738707 9.675760 6.030537 5.700275 3.855290 7.435349 8.285129 3.834516 2.544530 1.514734 2.554028 7.952974 8.169844 0.000000 1.263844 6.539161 6.288729 4.438232 1.400590 4.955955 5.130916 7.080724 3.784905 2.554571 7.516095 8.507500 9.292877 8.829691 3.075169 4.296786 10.800203 0.000000 2.455763 7.926139 7.392415 5.935628 2.450303 6.149698 6.524481 8.326505 4.836264 3.841522 8.971889 9.745817 10.628445 10.258047 4.577700 4.922836 12.121275 1.530635 0.000000 6.949602 2.106158 4.430247 2.880076 6.610244 4.114587 2.787320 3.434362 5.230534 5.245105 1.092307 3.936964 3.489301 2.201457 4.236199 6.619712 4.753072 7.308034 8.813592 0.000000 9.420363 3.432447 2.817193 5.751325 7.783854 4.114890 4.440117 2.161935 5.372361 6.522652 3.939992 1.093190 2.181934 3.464038 6.648089 5.753854 2.793969 9.068996 10.208037 5.028842 0.000000 9.409538 3.371307 5.270507 5.230939 8.777814 5.610277 4.662212 3.925884 6.964518 7.359213 2.140022 3.444179 2.207479 1.093946 6.585776 8.118253 2.754554 9.645089 11.109053 2.542498 4.372287 0.000000 2.189765 4.551107 5.252590 2.101327 2.738861 3.877181 3.270204 5.534987 3.476708 2.192523 5.196561 6.882402 7.335110 6.574778 1.090146 4.784114 8.838908 2.774768 4.297573 4.762028 7.690680 7.239101 0.000000 5.231510 5.492589 3.853913 4.967078 2.941813 3.285197 4.499175 5.125817 2.187302 2.949546 6.843074 6.338455 7.547290 7.750599 4.303322 1.108637 8.863753 4.209836 4.636978 7.249764 6.440299 8.799399 5.067578 0.000000 6.271616 4.688196 2.606514 4.897623 3.993582 2.600412 4.029684 3.968059 2.143584 3.475708 6.067160 5.025897 6.335974 6.767029 4.640554 1.101439 7.556364 5.383469 6.017661 6.681382 4.977285 7.854737 5.610395 1.784156 0.000000 5.231915 5.492667 3.853966 4.967159 2.941962 3.285233 4.499239 5.125900 2.187307 2.949633 6.843159 6.338561 7.547405 7.750703 4.303417 1.108635 8.863881 4.210526 4.639014 7.249838 6.440407 8.799507 5.067647 1.793485 1.784145 0.000000 3.221000 5.987285 5.039334 4.536191 1.022745 3.934563 4.669517 6.111491 2.530196 2.074991 7.208625 7.495581 8.514828 8.369598 3.385144 2.430145 9.963443 2.059948 2.495538 7.306086 7.848023 9.326879 3.744579 2.295819 3.528727 2.295780 0.000000 11.297146 4.808832 5.734159 7.149339 10.206245 6.621389 6.193841 4.497520 8.023363 8.808544 4.171964 3.276422 2.173046 2.859979 8.396744 8.807528 1.106646 11.289221 12.635847 4.980266 3.564803 2.794890 9.236558 9.412732 8.225899 9.580840 10.532794 0.000000 11.344112 4.859290 5.119834 7.329074 9.959353 6.259176 6.174512 4.086295 7.617751 8.613895 4.642768 2.662559 2.178518 3.484632 8.455669 8.159890 1.102692 11.162684 12.408184 5.639684 2.453204 3.829670 9.406799 8.839850 7.424084 8.839983 10.138937 1.786814 0.000000 11.297412 4.808852 5.734160 7.149409 10.206357 6.621408 6.193878 4.497524 8.023398 8.808623 4.171983 3.276421 2.173054 2.859998 8.396834 8.807569 1.106646 11.289557 12.636681 4.980290 3.564793 2.794909 9.236648 9.580762 8.225920 9.412913 10.532857 1.778950 1.786815 0.000000 3.171758 8.181667 7.473325 6.331620 2.766058 6.306563 6.806111 8.476376 4.959822 4.136712 9.280598 9.875277 10.817892 10.528687 5.009972 4.853067 12.290164 2.189427 1.105951 9.189222 10.272970 11.412105 4.843251 4.327776 5.911488 4.691782 2.567179 12.761032 12.522577 12.888091 0.000000 2.562265 8.687667 8.345446 6.536612 3.368511 7.053765 7.279472 9.204765 5.798478 4.677364 9.643007 10.630782 11.440190 10.968381 5.177477 5.994840 12.946125 2.148995 1.099334 9.378896 11.150138 11.763046 4.683625 5.715550 7.093544 5.709645 3.564928 13.433695 13.290623 13.431302 1.791623 0.000000 3.189833 8.170521 7.449325 6.329583 2.747414 6.286487 6.795637 8.457819 4.935436 4.122409 9.274314 9.856143 10.803433 10.520139 5.008546 4.816459 12.274799 2.191714 1.105887 9.188303 10.249693 11.406487 4.851318 4.645793 5.874443 4.294484 2.531137 12.871597 12.503483 12.750100 1.791508 1.792352 0.000000 1.2644778 0.1692078 0.1496646 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 10153 NPrTT= 52444 LenC2= 8678 LenP2D= 28301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.21D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -834.692144599575 -834.647639503622 0.044505095953 -834.948155682970 -0.300516179348 -834.985452585309 -0.037296902340 -835.040282537587 -0.054829952278 -835.046306218268 -0.006023680680 -835.047249402685 -0.000943184417 -835.047316650401 -0.000067247716 -835.047339331711 -0.000022681310 -835.047371011280 -0.000031679569 -835.047370986328 0.000000024952 -835.047371244143 -0.000000257815 -835.047371336576 -0.000000092433 -835.047371356956 -0.000000020380 -835.047371358366 -0.000000001410 -835.047371358464 -0.000000000098 -835.047371358465 -0.000000000001 -835.047371358 17 8.325010785439e+02 -4.626726817535e+03 1.618249409835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.72515771e-01 -1.10100546e+00 -1.57462899e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012465515 0.049549990 0.000036801 -0.017628734 0.037777985 0.000002628 0.009283413 -0.046965044 0.000015559 -0.009489803 -0.004166631 -0.000006766 0.008079559 -0.001659587 -0.000091254 0.018642678 -0.016470014 -0.000022639 0.009583119 0.033218489 -0.000012868 -0.032566094 -0.002319376 -0.000013111 0.000225938 -0.023691805 0.000057159 0.000965543 0.001891876 0.000063291 0.029141060 0.006449035 0.000040711 0.019038254 -0.025906658 0.000000631 -0.022591513 0.035604921 0.000001454 -0.029058679 -0.019944086 -0.000035946 -0.008034843 0.051412406 -0.000033250 -0.005287146 -0.005321982 0.000034536 -0.002059421 -0.006111537 0.000007280 0.011284894 -0.040860817 0.000067052 0.005405231 -0.003150911 -0.000439583 0.008096243 0.003067395 -0.000005883 0.000088302 -0.005805379 0.000004329 -0.003009033 0.005328321 0.000001055 0.013065367 -0.002087209 0.000022250 0.006245610 -0.004001519 0.005491915 -0.004267564 -0.000827898 0.000008202 0.006290455 -0.004019108 -0.005547102 0.002221285 -0.003998319 -0.000049383 -0.004294307 0.004077292 0.004355195 -0.001601927 -0.005107388 -0.000001263 -0.004281089 0.004073723 -0.004353762 0.003703802 -0.006214171 0.005088455 0.001670454 0.002672446 0.000059056 0.003604461 -0.006494439 -0.004744746 0.051412406 0.014454219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -835.069144627817 -835.069272054038 -0.000127426221 -835.069260026009 0.000012028029 -835.069275295205 -0.000015269196 -835.069326497794 -0.000051202588 -835.069325365448 0.000001132345 -835.069326836112 -0.000001470664 -835.069326819672 0.000000016440 -835.069326855954 -0.000000036282 -835.069326856614 -0.000000000660 -835.069326856660 -0.000000000046 -835.069326856678 -0.000000000018 -835.069326857 12 8.311209954766e+02 -4.583203827982e+03 1.597347103513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13252 0.85919 0.97404 0.86262 1.32942 1.03543 1.01271 0.43984 0.21651 0.38532 1.15921 0.83093 0.83431 0.72255 0.99995 1.00216 1.09247 0.10487 0.09135 0.40511 1.15978 0.83027 0.88306 0.77717 0.88288 1.10913 0.92258 -0.09577 0.29371 0.30970 1.15971 0.83035 0.88310 0.74962 0.94660 1.13565 0.85375 -0.09401 0.24016 0.28599 1.15915 0.83111 0.82266 0.75565 0.96637 0.99047 1.16290 0.10534 0.17043 0.48990 1.17430 0.81381 0.75926 0.40585 0.91655 0.87786 0.81582 -0.11927 0.15776 0.23594 1.17420 0.81401 0.76014 0.27615 0.81582 0.92533 0.87305 -0.05182 0.19458 0.21458 1.17444 0.81398 0.77854 0.30765 0.94645 0.77528 0.82734 -0.09840 0.06603 0.20868 1.17432 0.81385 0.74675 0.44006 0.91425 0.89732 0.78466 -0.02950 -0.12248 0.22408 1.17435 0.81394 0.75636 0.38649 0.80928 0.94525 0.82367 -0.11381 -0.16764 0.21059 1.17436 0.81420 0.76380 0.46681 0.91245 0.89772 0.78700 0.02775 0.13554 0.20795 1.17432 0.81402 0.74746 0.57135 0.89791 0.95129 0.78837 0.13075 0.17279 0.23829 1.17444 0.81405 0.76117 0.37358 0.91180 0.90895 0.74267 -0.13465 -0.21782 0.21841 1.17432 0.81409 0.74443 0.56871 0.91840 0.92212 0.79543 0.06496 0.07899 0.25774 1.17436 0.81405 0.75900 0.56442 0.88438 0.93727 0.77445 0.16864 0.18997 0.22747 1.17416 0.81430 0.71921 0.74256 0.94621 0.87770 0.91712 0.29361 0.17027 0.19035 1.17419 0.81432 0.72309 0.73770 0.86997 0.93755 0.92642 0.14836 0.24980 0.22080 1.17457 0.81418 0.79341 0.24797 0.88229 0.85721 0.72929 0.08688 0.04339 0.16375 1.17419 0.81430 0.72448 0.72812 0.88420 0.92995 0.92490 0.18042 0.24183 0.20187 0.50875 0.21153 0.51114 0.22513 0.51235 0.25479 0.50546 0.17700 0.50643 0.26554 0.50441 0.19927 0.50644 0.26555 0.49754 0.16694 0.50670 0.25820 0.51060 0.25739 0.50670 0.25820 0.50498 0.25687 0.50484 0.22481 0.50528 0.25868 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.247611 -0.242918 -0.072514 0.009079 -0.453973 -0.037891 0.003964 0.200014 0.156691 0.361528 -0.187577 -0.486552 0.447408 -0.339195 -0.494020 -0.845501 -0.802209 0.207049 -0.804244 0.279726 0.263730 0.232858 0.317546 0.228026 0.296316 0.228008 0.335517 0.235094 0.232014 0.235097 0.238144 0.270358 0.236041 0.00000 -5.95847645e-01 -1.19171542e+00 3.08300662e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5145 -3.0290 0.0078 3.3866 -79.2413 -114.6001 -113.8757 -24.5203 0.0319 0.0057 23.3310 -12.0277 -11.3033 -24.5203 0.0319 0.0057 -63.3729 -1.9049 0.2937 -28.2645 -70.8071 0.2882 6.2963 0.3144 0.0268 0.0038 -6869.9572 -1178.2541 -136.9866 -353.3002 1.1012 -60.3171 0.1092 0.8471 -0.0356 -1542.8714 -1382.5476 -226.5887 -0.2269 -0.1844 7.2867 0 -835.0693269 6.582E-9 1.9E-4 17.3460581,-8.9422982,-8.4037599,-18.2302402,0.0237356,0.0042318 C01 [X(C14H14N4O1)] -0.5958476 -1.1917154 0.003083 @ 0.000032472 0.000243888 0.000049192 0.000073155 0.000164386 0.000000741 0.000372433 0.000368254 -0.000000187 0.000436498 -0.000037105 -0.000001078 0.000408498 0.000253101 0.000003457 -0.000957098 0.000114976 -0.000004218 -0.000080847 -0.000404878 0.000000964 0.000150618 -0.000184664 -0.000001270 0.000426033 0.000373043 0.000005737 -0.000294603 -0.000319046 0.000015553 0.000330340 -0.000273074 0.000002511 0.000205628 -0.000107723 -0.000000602 -0.000025928 0.000238490 -0.000000755 -0.000156380 0.000002752 -0.000000915 -0.000197865 -0.000081156 -0.000004380 -0.000028919 0.000006304 -0.000001325 0.000037398 -0.000103004 0.000000574 -0.000331201 -0.000646148 -0.000102680 -0.000120919 0.000282023 0.000031149 -0.000183041 0.000057724 0.000000037 -0.000097248 0.000072718 -0.000000227 0.000121873 0.000039996 -0.000000089 -0.000054720 0.000073576 0.000002052 -0.000028548 0.000011277 -0.000030868 0.000052020 -0.000013304 -0.000000255 -0.000029360 0.000011069 0.000029960 -0.000090175 -0.000019937 -0.000001548 0.000000302 -0.000017975 -0.000033630 0.000019600 0.000023504 -0.000000160 0.000001255 -0.000018090 0.000033658 0.000035154 -0.000023965 -0.000026031 -0.000046842 -0.000055780 -0.000003090 0.000020416 -0.000031232 0.000037722 240.17599999999987 AuxInfo=1/0/N:17,16,19,14,11,12,15,13,9,18,10,8,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:33O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;s3;s2s4s6;s2s3;s6;s5s9;s2;s8;s12;s11s13;s4s10;s9;s13;s1s5;s18;s11;s12;s14;s15;s16;s16;s16;s5;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000100783 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17599999999987 0 1 AuxInfo=1/0/N:17,16,19,14,11,12,15,13,9,18,10,8,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:33O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;s3;s2s4s6;s2s3;s6;s5s9;s2;s8;s12;s11s13;s4s10;s9;s13;s1s5;s18;s11;s12;s14;s15;s16;s16;s16;s5;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12924.inp" -scrdir="/scratch/" chk=000100783-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 000100783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000983 0.000191 0.041826 0.009508 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.783518e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1319.6663614613 218 512 218 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:17,16,19,14,11,12,15,13,9,18,10,8,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:33O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;s3;s2s4s6;s2s3;s6;s5s9;s2;s8;s12;s11s13;s4s10;s9;s13;s1s5;s18;s11;s12;s14;s15;s16;s16;s16;s5;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.551453 0.000000 6.743217 2.326075 0.000000 4.203721 2.470667 3.649314 0.000000 2.352783 5.520151 4.976988 3.760416 0.000000 5.348883 2.258957 1.403124 2.492576 3.702926 0.000000 5.177282 1.408249 2.350130 1.346329 4.135363 1.435038 0.000000 7.327204 1.439995 1.361780 3.595063 5.876452 2.187178 2.278204 0.000000 4.413764 3.593235 2.556154 2.923363 2.433242 1.416153 2.445376 3.581759 0.000000 3.011813 4.097572 3.769333 2.464065 1.424326 2.407874 2.711166 4.529027 1.428206 0.000000 7.336005 1.383215 3.631488 3.133829 6.639063 3.625565 2.539268 2.479565 4.910715 5.222361 0.000000 8.735246 2.448493 2.532269 4.865277 7.296810 3.597646 3.613208 1.426792 4.967933 5.955674 2.847232 0.000000 9.351347 2.800520 3.761445 5.237633 8.187933 4.582640 4.185953 2.453761 5.997095 6.788266 2.467365 1.397831 0.000000 8.701355 2.382348 4.178038 4.498102 7.879925 4.575556 3.744631 2.831938 5.954798 6.455641 1.384154 2.455434 1.448401 0.000000 2.913731 3.638843 4.164337 1.363326 2.501688 2.787097 2.281494 4.505130 2.497933 1.439432 4.471915 5.882149 6.439303 5.816679 0.000000 5.229958 4.797653 3.098355 4.436808 2.917569 2.545023 3.845993 4.395126 1.513605 2.594759 6.169996 5.627065 6.842041 7.058439 3.909694 0.000000 10.865538 4.314188 5.072317 6.738707 9.675759 6.030537 5.700275 3.855289 7.435349 8.285128 3.834516 2.544529 1.514733 2.554027 7.952974 8.169844 0.000000 1.263844 6.539161 6.288730 4.438232 1.400591 4.955955 5.130916 7.080724 3.784905 2.554572 7.516095 8.507501 9.292878 8.829691 3.075169 4.296786 10.800203 0.000000 2.455763 7.926139 7.392416 5.935628 2.450304 6.149697 6.524481 8.326505 4.836264 3.841522 8.971889 9.745817 10.628446 10.258047 4.577700 4.922836 12.121275 1.530635 0.000000 6.949603 2.106158 4.430246 2.880076 6.610244 4.114587 2.787321 3.434362 5.230534 5.245105 1.092306 3.936964 3.489301 2.201457 4.236199 6.619712 4.753071 7.308035 8.813593 0.000000 9.420364 3.432448 2.817193 5.751326 7.783854 4.114891 4.440118 2.161935 5.372362 6.522652 3.939993 1.093191 2.181934 3.464038 6.648090 5.753854 2.793969 9.068997 10.208037 5.028843 0.000000 9.409538 3.371307 5.270506 5.230938 8.777814 5.610277 4.662212 3.925884 6.964518 7.359212 2.140022 3.444179 2.207480 1.093947 6.585776 8.118253 2.754554 9.645089 11.109053 2.542498 4.372288 0.000000 2.189766 4.551106 5.252590 2.101327 2.738862 3.877180 3.270203 5.534987 3.476707 2.192523 5.196560 6.882402 7.335110 6.574778 1.090145 4.784113 8.838908 2.774768 4.297574 4.762028 7.690680 7.239100 0.000000 5.231510 5.492589 3.853912 4.967077 2.941813 3.285196 4.499174 5.125817 2.187302 2.949545 6.843074 6.338455 7.547290 7.750598 4.303322 1.108636 8.863752 4.209836 4.636978 7.249764 6.440299 8.799398 5.067578 0.000000 6.271616 4.688197 2.606515 4.897623 3.993581 2.600413 4.029685 3.968060 2.143584 3.475708 6.067160 5.025898 6.335975 6.767030 4.640554 1.101439 7.556365 5.383469 6.017661 6.681382 4.977286 7.854737 5.610395 1.784155 0.000000 5.231915 5.492667 3.853967 4.967159 2.941961 3.285233 4.499239 5.125901 2.187307 2.949633 6.843159 6.338561 7.547406 7.750704 4.303417 1.108635 8.863881 4.210526 4.639014 7.249839 6.440407 8.799507 5.067647 1.793484 1.784145 0.000000 3.221000 5.987285 5.039334 4.536190 1.022745 3.934562 4.669517 6.111491 2.530196 2.074991 7.208625 7.495581 8.514828 8.369598 3.385144 2.430144 9.963443 2.059949 2.495539 7.306086 7.848023 9.326879 3.744579 2.295818 3.528727 2.295779 0.000000 11.297147 4.808833 5.734159 7.149340 10.206245 6.621390 6.193842 4.497520 8.023364 8.808544 4.171965 3.276422 2.173046 2.859979 8.396745 8.807528 1.106646 11.289222 12.635848 4.980266 3.564804 2.794891 9.236558 9.412732 8.225900 9.580841 10.532794 0.000000 11.344113 4.859290 5.119834 7.329074 9.959353 6.259176 6.174512 4.086295 7.617752 8.613895 4.642769 2.662559 2.178518 3.484632 8.455670 8.159891 1.102693 11.162684 12.408184 5.639684 2.453204 3.829671 9.406799 8.839849 7.424084 8.839983 10.138937 1.786815 0.000000 11.297412 4.808852 5.734159 7.149409 10.206356 6.621408 6.193878 4.497524 8.023398 8.808622 4.171984 3.276420 2.173054 2.859998 8.396834 8.807568 1.106646 11.289557 12.636681 4.980290 3.564793 2.794909 9.236647 9.580761 8.225920 9.412913 10.532856 1.778950 1.786815 0.000000 3.171758 8.181666 7.473325 6.331619 2.766058 6.306562 6.806110 8.476376 4.959822 4.136712 9.280597 9.875277 10.817892 10.528686 5.009972 4.853066 12.290163 2.189427 1.105952 9.189221 10.272970 11.412104 4.843251 4.327776 5.911487 4.691781 2.567179 12.761032 12.522577 12.888090 0.000000 2.562265 8.687667 8.345447 6.536612 3.368512 7.053765 7.279472 9.204766 5.798478 4.677365 9.643007 10.630783 11.440191 10.968381 5.177477 5.994840 12.946125 2.148995 1.099334 9.378897 11.150139 11.763046 4.683626 5.715551 7.093544 5.709645 3.564929 13.433695 13.290624 13.431302 1.791624 0.000000 3.189834 8.170521 7.449325 6.329584 2.747415 6.286487 6.795637 8.457820 4.935436 4.122409 9.274314 9.856144 10.803434 10.520139 5.008546 4.816458 12.274799 2.191714 1.105887 9.188304 10.249694 11.406487 4.851319 4.645794 5.874443 4.294483 2.531138 12.871598 12.503483 12.750099 1.791509 1.792352 0.000000 C14H14N4O 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 0 240.17599999999987 AuxInfo=1/0/N:17,16,19,14,11,12,15,13,9,18,10,8,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:33O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;s3;s2s4s6;s2s3;s6;s5s9;s2;s8;s12;s11s13;s4s10;s9;s13;s1s5;s18;s11;s12;s14;s15;s16;s16;s16;s5;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2644778 0.1692078 0.1496646 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= 10153 NPrTT= 52444 LenC2= 8678 LenP2D= 28301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.21D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -834.723421888631 -834.612742968230 0.110678920401 -834.963441166973 -0.350698198743 -834.996821094297 -0.033379927324 -835.060414302017 -0.063593207720 -835.067878157664 -0.007463855647 -835.069141962443 -0.001263804779 -835.069245695169 -0.000103732726 -835.069279673948 -0.000033978779 -835.069282054816 -0.000002380868 -835.069324139143 -0.000042084326 -835.069324128122 0.000000011020 -835.069324302982 -0.000000174859 -835.069324350271 -0.000000047289 -835.069324362855 -0.000000012584 -835.069324363686 -0.000000000831 -835.069324363711 -0.000000000025 -835.069324363745 -0.000000000034 -835.069324364 18 8.311210022293e+02 -4.583203762168e+03 1.597347074113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185819. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 9.99D+02 1.97D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.13D+02 2.52D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.03D+00 1.01D-01. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 4.94D-04 2.02D-03. 74 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 7.30D-08 3.65D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 8.34D-12 3.38D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 2.26D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.103 -5.536 179.318 0.001 0.021 84.841 649.798 -5.025 424.127 0.066 0.053 133.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2189.400S 2017-07-25T06:16:39.000+02:00 -18.74423 -14.07894 -14.04952 -14.00687 -13.98840 -10.01482 -9.97759 -9.96639 -9.96193 -9.96150 -9.93931 -9.93860 -9.93339 -9.93003 -9.92205 -9.91996 -9.91068 -9.90641 -9.90561 -0.95827 -0.95692 -0.87753 -0.85931 -0.84119 -0.77021 -0.74680 -0.70268 -0.69622 -0.68070 -0.65485 -0.64035 -0.60323 -0.59224 -0.56895 -0.54662 -0.52443 -0.50702 -0.47894 -0.46818 -0.43935 -0.43430 -0.42778 -0.42418 -0.42152 -0.41377 -0.40491 -0.39081 -0.38359 -0.38275 -0.36807 -0.36470 -0.35343 -0.35312 -0.35199 -0.34042 -0.33419 -0.33050 -0.32987 -0.30852 -0.28947 -0.26688 -0.24534 -0.24424 -0.21213 -0.20282 -0.19929 -0.18771 -0.08629 -0.05300 -0.04545 -0.02486 0.00624 0.03666 0.07310 0.08503 0.08566 0.09147 0.09505 0.10339 0.10771 0.11992 0.12573 0.13174 0.13704 0.13970 0.14366 0.14803 0.15310 0.16847 0.17273 0.17491 0.17582 0.17979 0.18889 0.19508 0.20889 0.21384 0.21881 0.22979 0.23408 0.23692 0.23957 0.24859 0.25003 0.25464 0.26215 0.27605 0.27758 0.28377 0.29072 0.29605 0.31199 0.31584 0.32199 0.32336 0.32667 0.33462 0.34104 0.34275 0.35157 0.35301 0.36157 0.36915 0.37606 0.37847 0.38954 0.39052 0.39355 0.40113 0.42383 0.42784 0.43039 0.44892 0.46200 0.46669 0.47794 0.48564 0.50260 0.50613 0.51825 0.53426 0.54700 0.56648 0.57174 0.57685 0.57775 0.60103 0.61121 0.62378 0.63297 0.64551 0.66372 0.67459 0.68108 0.70319 0.70410 0.71999 0.75198 0.76638 0.78750 0.80663 0.82853 0.84071 0.85955 0.86765 0.91219 0.91753 0.92722 0.93237 0.95721 0.96688 0.99413 1.00867 1.01031 1.03273 1.04234 1.05397 1.05616 1.06578 1.06811 1.08113 1.09104 1.10521 1.12919 1.15617 1.16990 1.19364 1.21696 1.26503 1.27489 1.31596 1.32048 1.33690 1.36495 1.40433 1.47591 1.51554 1.54821 1.66060 22.30767 22.40559 22.41836 22.49712 22.54178 22.58220 22.60280 22.60714 22.62231 22.63453 22.64653 22.67724 22.72480 22.79118 31.47237 31.50553 31.55092 31.58636 41.53631 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.247621 -0.242894 -0.072510 0.009069 -0.454013 -0.037920 0.003988 0.199994 0.156664 0.361570 -0.187606 -0.486536 0.447420 -0.339182 -0.494021 -0.845496 -0.802220 0.207073 -0.804248 0.279731 0.263727 0.232859 0.317544 0.228025 0.296316 0.228006 0.335524 0.235097 0.232014 0.235099 0.238144 0.270359 0.236042 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 O N N N N C C C C C C C C C C C C C C -0.247621 -0.242894 -0.072510 0.009069 -0.118489 -0.037920 0.003988 0.199994 0.156664 0.361570 0.092125 -0.222808 0.447420 -0.106322 -0.176477 -0.093150 -0.100010 0.207073 -0.059703 0.00000 5.84123090e-01 1.19751198e+00 3.08223693e-03 3.67102824e+02 -5.53574327e+00 1.79318251e+02 9.03118229e-04 2.11816056e-02 8.48406646e+01 -68.8902 -5.4799 -0.0008 -0.0005 0.0004 2.3145 11.5152 39.6423 52.9228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -68.8258 39.6381 52.9205 89.7197 100.4299 101.9055 111.0609 164.5376 177.4119 181.4003 225.7083 248.2528 260.3900 272.4198 300.4744 350.2055 354.5717 393.8195 449.5339 451.0895 512.9003 521.2413 536.9535 571.7245 579.3624 606.7362 612.5707 620.5849 659.9328 671.0123 686.5319 740.0124 749.2706 777.3891 785.3544 802.0407 869.9347 883.8473 913.3025 924.4506 930.2936 947.3018 953.3022 984.1901 1006.8103 1030.5207 1037.9756 1047.3404 1066.2648 1106.1310 1152.3612 1163.8635 1211.6646 1235.3692 1253.5929 1273.4366 1295.1943 1301.8296 1321.7954 1356.3829 1375.2161 1381.0180 1393.8459 1398.7670 1426.3590 1455.5748 1458.5606 1466.2560 1466.3426 1468.9685 1475.2327 1489.5903 1498.0854 1514.1470 1525.1495 1565.6231 1598.1985 1638.7054 1650.5020 2959.5791 2976.3304 2986.9647 3029.9579 3052.5401 3072.3441 3093.2768 3100.1937 3135.1703 3159.4814 3172.3299 3190.1087 3202.0375 3524.9922 1.0716 5.0741 4.5514 1.9620 1.5390 4.7900 2.9764 2.1926 1.3263 3.9250 3.9939 5.8620 5.1715 3.3393 3.6052 4.9871 3.6857 3.9087 4.3790 3.7757 5.0194 5.7330 5.2175 6.6931 3.2427 2.7053 5.1374 1.6301 5.9972 2.8749 5.6848 5.5420 6.3066 7.1341 5.7312 1.4135 3.8398 1.3539 5.5603 3.1217 1.3737 1.3086 2.7878 1.5312 1.4983 1.6595 1.5121 1.5420 3.7810 2.7435 1.6740 3.0641 2.7037 4.0791 2.2059 3.5905 1.6749 2.3449 5.3335 5.7349 1.2444 4.0638 1.3112 1.2377 1.6986 1.1512 1.3647 1.0454 1.3008 1.0483 3.7472 1.0460 3.3074 2.7785 4.5825 5.5418 6.6176 5.2570 7.0188 1.0395 1.0377 1.0383 1.0977 1.0972 1.0984 1.0985 1.0954 1.0979 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