Gaussian 09 GINC-KIMIK2033 CBGUSER 000201637 EM64L-G09RevD.01 3-Nov-2017 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 272.17479999999983 0 1 AuxInfo=1/0/N:16,17,12,13,18,20,14,21,11,15,8,9,19,10,7,4,5,6,2,3,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.2,19.1,20.1/rA:29OO1O1NN2NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s2s3;;s4;s5s8;s4s5;s10;s8;s9;s11;s1s14;s12;s13s16;s15;s1s6;s18s19;s7s11;s4;s12;s13;s14;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29832.inp" -scrdir="/scratch/" chk=000201637.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201637 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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 1 1 2 3 4 4 4 5 5 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 20 15 19 6 6 8 10 22 9 10 19 21 9 12 13 11 14 21 16 23 17 24 15 25 18 17 26 27 20 28 20 29 1.4016 1.4021 1.2202 1.2132 1.4029 1.4217 1.0053 1.4025 1.3535 1.4598 1.1555 1.4409 1.4095 1.4131 1.4684 1.3513 1.4367 1.3817 1.0858 1.3804 1.0891 1.4438 1.1101 1.3858 1.4248 1.0909 1.0901 1.4288 1.0766 1.3799 1.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 8 10 9 2 2 3 4 4 9 5 5 8 4 4 5 10 10 14 8 8 16 9 9 17 11 11 15 1 1 14 12 12 17 13 13 16 15 15 20 1 1 6 18 18 19 1 4 4 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 10 22 22 10 3 19 19 9 12 12 8 13 13 5 11 11 14 21 21 16 23 23 17 24 24 15 25 25 14 18 18 17 26 26 16 27 27 20 28 28 6 20 20 19 29 29 104.6624 106.4226 126.3351 127.2416 106.0856 126.3838 115.7208 117.8946 106.0162 132.3135 121.6704 109.6203 130.497 119.8827 111.8553 123.4445 124.7001 120.5021 115.8075 123.6828 116.8611 121.0362 122.1027 117.7488 119.6969 122.5543 127.1118 119.0834 113.8019 117.2383 110.5778 132.1775 121.9913 119.8098 118.199 121.8458 119.9675 118.1867 107.142 127.17 125.6872 115.0299 111.5429 133.423 106.0731 126.8292 127.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 7 7 21 21 11 11 1 1 -1 -2 181.4934 estimate D2E/DX2|estimate D2E/DX2 179.5838 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 19 19 15 15 10 10 22 22 8 8 22 22 10 10 9 9 2 2 3 3 4 4 12 12 4 4 9 9 5 5 8 8 4 4 5 5 10 10 21 21 8 8 23 23 9 9 24 24 11 11 25 25 1 1 14 14 12 12 26 26 15 15 28 28 1 1 6 6 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 15 15 19 19 8 8 8 8 10 10 10 10 9 9 10 10 19 19 19 19 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 20 20 20 20 14 18 6 20 9 12 9 12 5 11 5 11 8 13 4 11 1 20 1 20 5 13 5 13 16 23 16 23 17 24 17 24 14 21 14 21 15 25 15 25 17 26 17 26 16 27 16 27 1 18 1 18 20 28 20 28 13 27 13 27 19 29 19 29 18 29 18 29 -179.3368 -0.1437 179.2277 -0.132 0.0464 -179.9646 179.768 -0.243 -0.0408 179.9052 -179.759 0.187 0.014 -179.9895 0.0164 -179.9288 177.0984 -3.7217 -3.1943 175.9856 -0.0386 179.9645 179.971 -0.026 -179.9703 0.0321 0.0173 -179.9803 -179.9781 0.0115 0.018 -179.9923 -175.7936 5.1706 4.1455 -174.8904 179.6995 -0.9643 -1.3436 177.9925 -0.0019 -179.9983 179.9956 -0.0008 -0.0031 179.9892 -179.9924 -0.0001 -24.1362 156.8832 156.4979 -22.4827 0.3526 -179.9528 179.3845 -0.921 -0.0053 -179.9977 179.9913 -0.0012 -0.4171 179.6468 179.8826 -0.0535 0.343 -179.7211 -178.8582 1.0777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 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= 53766 LenC2= 8240 LenP2D= 26896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.32D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00687 0.00974 0.01152 0.01501 0.01570 0.01589 0.01670 0.01739 0.01775 0.01807 0.01855 0.01891 0.01949 0.01990 0.02012 0.02040 0.02065 0.02119 0.02136 0.02141 0.02160 0.02210 0.02710 0.04339 0.07352 0.08382 0.09708 0.15258 0.15797 0.15978 0.16000 0.16000 0.16001 0.16003 0.16020 0.21659 0.22000 0.22554 0.22694 0.23054 0.23754 0.24128 0.24562 0.24931 0.24999 0.25004 0.25028 0.25088 0.25279 0.29063 0.32507 0.33093 0.34713 0.34805 0.34939 0.35150 0.35351 0.36074 0.36188 0.36463 0.38186 0.39637 0.39965 0.40402 0.40827 0.41305 0.41438 0.42692 0.43341 0.44719 0.45146 0.46306 0.46947 0.47441 0.48494 0.48535 0.52137 0.54594 0.72367 0.97010 1.17613 RFO step: Lambda=-2.77938056D-07. 1 2 0.00072638 0.00000037 0.00000023 0.00000006 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 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 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 2.67732 2.63769 2.45894 2.43942 2.64151 2.65394 1.92872 2.65205 2.55840 2.71488 2.26176 2.72840 2.66519 2.67705 2.76536 2.62213 2.71786 2.66415 2.06821 2.65875 2.06691 2.69589 2.07268 2.66477 2.70195 2.06981 2.06940 2.69599 2.05649 2.63474 2.05317 1.84632 1.87639 2.21854 2.18825 1.83557 2.19025 2.01670 2.07623 1.82930 2.31679 2.13710 1.92575 2.26412 2.09332 1.95775 2.14472 2.18071 2.08415 2.02255 2.17649 2.03391 2.13429 2.11498 2.05577 2.09996 2.12745 2.24894 2.01411 2.02013 2.09955 1.90105 2.28259 2.12532 2.08046 2.07741 2.12096 2.08684 2.07539 1.88126 2.18580 2.21613 2.06358 1.94510 2.27450 1.85105 2.24243 2.18971 3.23508 3.14157 3.14154 0.00038 3.14102 0.00005 0.00068 -3.14111 -3.14149 -0.00009 -0.00135 3.14141 3.14081 0.00037 -0.00093 3.14105 0.00139 -3.14139 3.14053 -0.00183 -0.00078 3.14005 0.00014 3.14139 -3.14128 -0.00003 -3.14133 0.00023 0.00004 -3.14159 3.14118 -0.00017 0.00001 -3.14135 3.13990 -0.00121 -0.00038 -3.14150 -3.14124 0.00000 -0.00018 3.14107 -0.00004 3.14158 -3.14159 0.00003 -0.00001 -3.14148 3.14135 -0.00012 -0.00091 3.14014 3.14102 -0.00110 -0.00066 3.14135 3.14142 0.00024 0.00002 3.14149 3.14158 -0.00013 0.00067 -3.14143 -3.14134 -0.00026 -0.00045 -3.14155 -3.14132 0.00076 -0.00003 -0.00005 -0.00008 -0.00009 0.00003 0.00004 -0.00004 0.00002 0.00003 -0.00005 -0.00015 0.00000 -0.00001 -0.00002 0.00004 -0.00005 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00007 0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00008 -0.00001 0.00004 -0.00002 -0.00010 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00006 0.00010 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00006 0.00006 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00006 0.00003 0.00003 -0.00001 0.00004 0.00003 -0.00006 -0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00006 -0.00007 -0.00002 -0.00003 -0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00020 -0.00019 0.00001 0.00000 0.00000 0.00007 -0.00012 -0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00014 -0.00001 0.00013 0.00000 -0.00011 -0.00002 -0.00003 0.00005 0.00002 -0.00014 0.00010 0.00005 0.00003 0.00000 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00004 -0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00007 0.00005 0.00002 -0.00024 0.00010 0.00014 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00002 -0.00010 -0.00003 -0.00029 -0.00050 -0.00005 0.00009 -0.00046 -0.00040 -0.00009 -0.00003 0.00098 0.00032 0.00062 -0.00004 0.00074 0.00052 -0.00105 -0.00038 -0.00065 -0.00082 -0.00036 -0.00053 -0.00016 0.00003 -0.00022 -0.00002 -0.00004 -0.00002 0.00003 0.00005 0.00025 0.00016 0.00001 -0.00007 0.00021 0.00015 -0.00053 -0.00060 -0.00030 -0.00011 -0.00023 -0.00004 -0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00006 0.00008 0.00002 -0.00062 -0.00035 -0.00080 -0.00054 0.00072 0.00038 0.00048 0.00014 0.00001 0.00007 -0.00003 0.00002 -0.00064 -0.00055 -0.00029 -0.00020 0.00034 0.00026 0.00050 0.00042 -0.00014 0.00001 -0.00010 -0.00009 0.00005 0.00006 -0.00002 0.00004 0.00002 0.00016 0.00010 -0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00012 0.00005 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00009 -0.00004 -0.00017 0.00003 0.00003 -0.00006 0.00004 0.00014 -0.00009 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00002 0.00005 0.00005 -0.00010 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00007 -0.00005 0.00012 0.00020 -0.00032 0.00001 0.00004 -0.00005 0.00002 0.00004 -0.00005 -0.00013 0.00011 0.00002 -0.00018 0.00012 0.00006 -0.00001 -0.00004 0.00005 0.00011 0.00004 0.00051 0.00032 0.00027 -0.00024 -0.00053 -0.00037 -0.00002 0.00013 0.00070 0.00028 0.00021 -0.00022 0.00019 0.00027 -0.00055 -0.00011 0.00120 0.00182 0.00049 0.00111 0.00022 0.00015 0.00008 0.00001 -0.00021 -0.00012 -0.00003 0.00005 -0.00008 -0.00009 0.00001 0.00000 0.00076 0.00032 0.00029 -0.00016 -0.00005 -0.00002 0.00043 0.00046 0.00003 0.00006 -0.00006 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00120 0.00144 0.00117 0.00141 -0.00029 -0.00022 -0.00051 -0.00044 -0.00001 0.00001 -0.00004 -0.00003 0.00014 0.00048 0.00007 0.00041 0.00006 -0.00027 -0.00052 -0.00086 -0.00009 -0.00006 -0.00012 -0.00012 0.00005 0.00009 -0.00007 0.00002 0.00004 -0.00004 -0.00009 -0.00001 -0.00001 -0.00001 0.00008 -0.00007 -0.00007 -0.00006 -0.00005 -0.00006 -0.00003 -0.00012 0.00008 -0.00001 -0.00006 -0.00001 -0.00002 -0.00014 -0.00002 0.00004 -0.00003 -0.00028 0.00001 -0.00001 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00001 -0.00007 0.00009 -0.00002 0.00005 0.00009 -0.00014 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00009 0.00012 -0.00003 -0.00012 0.00030 -0.00018 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00018 0.00014 0.00004 -0.00019 0.00015 0.00004 0.00001 -0.00007 0.00006 0.00001 0.00001 0.00022 -0.00018 0.00022 -0.00014 -0.00099 -0.00078 -0.00011 0.00010 0.00169 0.00060 0.00083 -0.00026 0.00093 0.00079 -0.00160 -0.00049 0.00055 0.00100 0.00013 0.00058 0.00005 0.00018 -0.00013 -0.00001 -0.00025 -0.00014 0.00000 0.00010 0.00017 0.00008 0.00002 -0.00007 0.00098 0.00047 -0.00025 -0.00076 -0.00035 -0.00013 0.00021 0.00043 0.00001 0.00009 -0.00010 -0.00002 -0.00002 -0.00009 0.00007 0.00001 0.00058 0.00109 0.00037 0.00087 0.00043 0.00016 -0.00003 -0.00030 0.00001 0.00007 -0.00007 -0.00001 -0.00050 -0.00007 -0.00023 0.00021 0.00040 -0.00001 -0.00002 -0.00044 2.67723 2.63763 2.45883 2.43930 2.64155 2.65403 1.92865 2.65207 2.55844 2.71484 2.26167 2.72839 2.66518 2.67704 2.76544 2.62206 2.71779 2.66409 2.06816 2.65869 2.06687 2.69577 2.07276 2.66475 2.70189 2.06980 2.06938 2.69585 2.05647 2.63478 2.05313 1.84604 1.87640 2.21854 2.18824 1.83564 2.19025 2.01671 2.07623 1.82932 2.31680 2.13707 1.92573 2.26415 2.09331 1.95768 2.14481 2.18069 2.08419 2.02264 2.17635 2.03393 2.13428 2.11497 2.05578 2.09995 2.12746 2.24885 2.01423 2.02010 2.09942 1.90135 2.28241 2.12532 2.08048 2.07738 2.12097 2.08686 2.07536 1.88108 2.18594 2.21617 2.06340 1.94525 2.27454 1.85106 2.24235 2.18977 3.23508 3.14158 -3.14142 0.00019 3.14124 -0.00009 -0.00031 3.14130 3.14159 0.00001 0.00034 -3.14118 -3.14155 0.00012 0.00000 -3.14134 -0.00021 3.14131 3.14108 -0.00083 -0.00065 3.14063 0.00020 3.14157 -3.14141 -0.00004 -3.14157 0.00008 0.00004 -3.14149 3.14135 -0.00010 0.00003 -3.14142 3.14088 -0.00075 -0.00063 3.14093 3.14159 -0.00013 0.00003 3.14150 -0.00003 -3.14151 3.14149 0.00001 -0.00003 -3.14157 3.14142 -0.00012 -0.00033 3.14123 3.14139 -0.00023 -0.00022 3.14151 3.14140 -0.00006 0.00003 3.14157 3.14151 -0.00014 0.00016 -3.14150 -3.14157 -0.00005 -0.00004 -3.14157 -3.14134 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000031 0.004201 0.000726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.906631e-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 1 1 2 3 4 4 4 5 5 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 20 15 19 6 6 8 10 22 9 10 19 21 9 12 13 11 14 21 16 23 17 24 15 25 18 17 26 27 20 28 20 29 1.4168 1.3958 1.3012 1.2909 1.3978 1.4044 1.0206 1.4034 1.3538 1.4367 1.1969 1.4438 1.4104 1.4166 1.4634 1.3876 1.4382 1.4098 1.0944 1.407 1.0938 1.4266 1.0968 1.4101 1.4298 1.0953 1.0951 1.4267 1.0882 1.3942 1.0865 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-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 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 15 8 8 10 9 2 2 3 4 4 9 5 5 8 4 4 5 10 10 14 8 8 16 9 9 17 11 11 15 1 1 14 12 12 17 13 13 16 15 15 20 1 1 6 18 18 19 1 4 4 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 10 22 22 10 3 19 19 9 12 12 8 13 13 5 11 11 14 21 21 16 23 23 17 24 24 15 25 25 14 18 18 17 26 26 16 27 27 20 28 28 6 20 20 19 29 29 105.7862 107.5095 127.1131 125.3774 105.1707 125.4919 115.5486 118.9595 104.8113 132.7422 122.4466 110.3375 129.7244 119.9381 112.171 122.8836 124.9453 119.4128 115.8837 124.7035 116.5345 122.286 121.1794 117.7869 120.3189 121.8942 128.8548 115.4001 115.7451 120.2951 108.9221 130.7828 121.7716 119.2017 119.0266 121.5222 119.5669 118.9109 107.7883 125.2369 126.9747 118.2347 111.446 130.3193 106.0574 128.4815 125.4611 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 7 21 11 1 -1 185.3563 -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 19 19 15 15 10 10 22 22 8 8 22 22 10 10 9 9 2 2 3 3 4 4 12 12 4 4 9 9 5 5 8 8 4 4 5 5 10 10 21 21 8 8 23 23 9 9 24 24 11 11 25 25 1 1 14 14 12 12 26 26 15 15 28 28 1 1 6 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 15 15 19 19 8 8 8 8 10 10 10 10 9 9 10 10 19 19 19 19 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 20 20 20 14 18 6 20 9 12 9 12 5 11 5 11 8 13 4 11 1 20 1 20 5 13 5 13 16 23 16 23 17 24 17 24 14 21 14 21 15 25 15 25 17 26 17 26 16 27 16 27 1 18 1 18 20 28 20 28 13 27 13 27 19 29 19 29 18 29 18 -180.0029 0.0216 179.967 0.0029 0.0389 180.0278 180.0061 -0.0051 -0.0771 -180.0107 -180.045 0.0215 -0.0532 -180.031 0.0797 180.0117 179.9391 -0.1048 -0.0448 179.9114 0.0083 179.9885 -179.982 -0.0018 -179.9847 0.013 0.0025 -179.9998 179.9765 -0.01 0.0006 -179.986 179.9029 -0.0695 -0.022 180.0055 180.02 0.0002 -0.0102 179.97 -0.0023 -180.0005 180.0 0.0018 -0.0003 -179.9933 179.986 -0.007 -0.0524 179.917 179.9674 -0.0632 -0.0376 179.9859 179.9904 0.0139 0.0012 179.9943 179.9994 -0.0075 0.0383 -179.9907 -179.9858 -0.0148 -0.0257 -179.9978 -179.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 272.17479999999983 AuxInfo=1/0/N:16,17,12,13,18,20,14,21,11,15,8,9,19,10,7,4,5,6,2,3,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.2,19.1,20.1/rA:29OO1O1NN2NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s2s3;;s4;s5s8;s4s5;s10;s8;s9;s11;s1s14;s12;s13s16;s15;s1s6;s18s19;s7s11;s4;s12;s13;s14;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.504455 0.000000 2.628851 2.171790 0.000000 5.358701 8.755933 7.204353 0.000000 5.227082 8.715067 7.600083 2.299104 0.000000 2.414277 1.220152 1.213164 7.575018 7.637552 0.000000 3.221616 5.884283 4.152844 3.553286 4.806863 4.729564 0.000000 6.580053 10.037567 8.543620 1.402940 2.323905 8.868003 4.953769 0.000000 6.490589 9.994478 8.735141 2.271550 1.402545 8.880417 5.556171 1.440903 0.000000 4.394172 7.885758 6.574394 1.421672 1.353532 6.750137 3.480557 2.262117 2.202536 0.000000 2.945689 6.426404 5.185571 2.545281 2.500244 5.300026 2.591999 3.676162 3.629585 1.468411 0.000000 7.902489 11.319467 9.724516 2.572434 3.658780 10.133598 5.972770 1.409523 2.489100 3.656752 5.032843 0.000000 7.771580 11.263686 10.078839 3.610408 2.556969 10.175483 6.967787 2.470204 1.413086 3.592417 4.978912 2.885096 0.000000 2.429304 5.837837 5.000637 3.761469 2.926455 4.824211 3.534385 4.697917 4.283648 2.448806 1.351325 6.100667 5.472102 0.000000 1.401609 4.491532 3.999732 5.043740 4.365479 3.579530 3.814037 6.088770 5.727432 3.827225 2.503017 7.479049 6.901903 1.443810 0.000000 8.928582 12.401168 10.895711 3.744749 4.172707 11.232408 7.252992 2.378181 2.790340 4.565533 6.018725 1.381697 2.451681 6.927451 8.354988 0.000000 8.872266 12.376601 11.054137 4.147222 3.746532 11.251649 7.679453 2.773815 2.391361 4.541080 5.997257 2.454563 1.380371 6.663820 8.106619 1.424755 0.000000 2.291388 4.274318 4.474804 6.310486 5.338102 3.693497 5.075317 7.264355 6.736028 5.020827 3.798102 8.669306 7.786932 2.586892 1.385831 9.452195 9.065541 0.000000 1.402102 2.272813 2.293414 6.746122 6.482887 1.459769 4.388935 7.955192 7.794937 5.741392 4.293581 9.289657 9.033324 3.579616 2.219296 10.295568 10.182880 2.244384 0.000000 2.300211 2.940219 3.626823 7.265052 6.582233 2.608519 5.368618 8.347817 7.963427 6.085975 4.721968 9.733641 9.085653 3.693033 2.264747 10.615478 10.328504 1.428763 1.379921 0.000000 2.804962 5.978858 4.443368 2.881581 3.739452 4.806384 1.155499 4.251584 4.627718 2.461172 1.436735 5.436572 6.034710 2.458409 3.019734 6.619794 6.871622 4.352044 4.135192 4.910181 0.000000 5.385864 8.620724 6.919930 1.005320 3.263486 7.424869 3.037666 2.156446 3.249431 2.182133 2.870979 2.956626 4.540574 4.202317 5.320711 4.281375 4.919537 6.647043 6.765196 7.446961 2.684763 0.000000 8.215626 11.526607 9.807694 2.915758 4.501526 10.326344 5.925498 2.178061 3.475882 4.224122 5.460911 1.085824 3.970919 6.651424 7.958558 2.163959 3.448561 9.213941 9.609061 10.178495 5.591048 2.927500 0.000000 7.984251 11.420518 10.406976 4.440498 2.865984 10.388706 7.588284 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-0.0557 -6.2469 -11008.1862 -1185.3156 -188.8660 -353.0223 146.7364 -104.5257 -34.2687 -35.5797 -10.9717 -1820.1334 -1889.5192 -256.0476 35.7340 23.0821 29.1069 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 0 272.17479999999983 AuxInfo=1/0/N:16,17,12,13,18,20,14,21,11,15,8,9,19,10,7,4,5,6,2,3,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.2,19.1,20.1/rA:29OO1O1NN2NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s2s3;;s4;s5s8;s4s5;s10;s8;s9;s11;s1s14;s12;s13s16;s15;s1s6;s18s19;s7s11;s4;s12;s13;s14;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583813 0.000000 2.723869 2.304344 0.000000 5.440611 8.976656 7.432358 0.000000 5.287641 8.820407 7.806037 2.289168 0.000000 2.430965 1.301218 1.290885 7.727514 7.718443 0.000000 3.384172 6.300920 4.322465 3.498787 4.819018 5.000893 0.000000 6.670083 10.242259 8.790351 1.397826 2.337212 9.018596 4.892335 0.000000 6.559943 10.127589 8.963288 2.251742 1.403403 8.984250 5.525017 1.443808 0.000000 4.471747 8.055545 6.783274 1.404405 1.353847 6.868459 3.483682 2.259984 2.190178 0.000000 3.015174 6.597525 5.351077 2.519011 2.498789 5.405124 2.632248 3.664049 3.615673 1.463364 0.000000 7.996366 11.546266 9.982554 2.572753 3.675211 10.300120 5.882146 1.410358 2.501735 3.654601 5.017847 0.000000 7.838633 11.371736 10.316855 3.597488 2.552955 10.269596 6.940105 2.476481 1.416636 3.582440 4.968145 2.907716 0.000000 2.466098 5.915784 5.143236 3.762367 2.921951 4.866207 3.641991 4.709165 4.279557 2.461941 1.387570 6.112508 5.463453 0.000000 1.416777 4.553875 4.110614 5.048873 4.340344 3.601105 3.995611 6.093600 5.705669 3.833896 2.538549 7.485838 6.869372 1.426603 0.000000 9.042487 12.622500 11.186441 3.764018 4.200534 11.409267 7.199690 2.398582 2.815120 4.582014 6.027649 1.409808 2.475354 6.954743 8.371271 0.000000 8.975187 12.545079 11.335373 4.157948 3.770817 11.396494 7.649845 2.793094 2.417582 4.555240 6.008476 2.480855 1.406950 6.684885 8.108115 1.429808 0.000000 2.300319 4.258089 4.556967 6.334408 5.289354 3.670545 5.364012 7.269800 6.691358 5.037162 3.869350 8.677955 7.711450 2.579096 1.410134 9.451487 9.030884 0.000000 1.395806 2.317240 2.350803 6.826680 6.511634 1.436654 4.637324 8.031931 7.834695 5.806718 4.367989 9.373541 9.060517 3.600196 2.243103 10.388229 10.251559 2.253804 0.000000 2.305486 2.902102 3.686653 7.321479 6.559206 2.569049 5.687347 8.385448 7.947705 6.125834 4.802660 9.777343 9.040173 3.696402 2.291948 10.651068 10.326696 1.426656 1.394244 0.000000 2.883384 6.241723 4.578783 2.856016 3.741081 4.959631 1.196872 4.229440 4.610254 2.459165 1.438229 5.405334 6.021401 2.503240 3.102196 6.617421 6.874999 4.510772 4.262223 5.082713 0.000000 5.440703 8.853807 7.110169 1.020633 3.260705 7.569495 2.909615 2.171931 3.249684 2.161894 2.817886 2.979152 4.551722 4.186540 5.314378 4.328058 4.956551 6.678720 6.834802 7.510137 2.612234 0.000000 8.332657 11.808967 10.084499 2.945403 4.535843 10.532480 5.831133 2.199070 3.502258 4.243308 5.463591 1.094449 4.002125 6.685130 7.993739 2.187013 3.475578 9.263718 9.726996 10.266233 5.573785 2.976973 0.000000 8.048321 11.490605 10.640999 4.434207 2.868877 10.462621 7.587168 3.471589 2.183470 4.119337 5.367248 4.001460 1.093759 5.596910 6.938489 3.475267 2.191333 7.601390 9.174743 8.986718 6.573304 5.432281 5.095879 0.000000 3.426670 6.685187 6.144855 3.995592 2.495354 5.740281 4.628842 4.649459 3.896849 2.592289 2.105697 6.051918 4.887551 1.096815 2.144185 6.692500 6.208016 2.825243 4.383886 4.164877 3.447936 4.638315 6.775417 4.838155 0.000000 10.067734 13.639670 12.135002 4.705427 5.295333 12.411161 8.046502 3.397909 3.910030 5.629117 7.058504 2.166559 3.453396 8.028302 9.439502 1.095296 2.182610 10.537869 11.425967 11.724143 7.556257 5.139488 2.510884 4.364881 7.786194 0.000000 9.962899 13.515364 12.374065 5.251704 4.698591 12.391373 8.740679 3.887733 3.415487 5.591542 7.030476 3.457109 2.167765 7.619068 9.031095 2.181161 1.095077 9.875079 11.209530 11.207887 7.947275 6.048398 4.360469 2.525307 7.052984 2.490677 0.000000 3.347531 5.157522 5.636393 6.677107 5.277626 4.701109 6.207340 7.443308 6.667535 5.304368 4.359042 8.849374 7.527031 2.976015 2.223407 9.477419 8.898770 1.088248 3.311511 2.255491 5.244411 7.161339 9.539395 7.265637 2.801760 10.572523 9.657464 0.000000 3.346064 2.796614 4.219975 8.395043 7.540424 2.961637 6.727734 9.434086 8.938566 7.177443 5.877793 10.831902 9.979306 4.728965 3.350978 11.672591 11.293430 2.268231 2.209532 1.086489 6.162066 8.596197 11.340432 9.856715 5.092187 12.751942 12.143284 2.757341 0.000000 1.0854238 0.1163851 0.1051142 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= 211 211 211 211 211 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 53766 LenC2= 8197 LenP2D= 26739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.94D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -981.159131159903 -981.190309411994 -0.031178252091 -974.709486441834 6.480822970160 -981.051148996320 -6.341662554486 -981.451281276281 -0.400132279962 -981.462352640140 -0.011071363859 -981.519110961376 -0.056758321236 -981.521577482635 -0.002466521259 -981.561470067570 -0.039892584935 -981.581905714302 -0.020435646732 -981.582759402269 -0.000853687968 -981.582937039954 -0.000177637685 -981.582979207235 -0.000042167281 -981.582984446817 -0.000005239582 -981.582992464725 -0.000008017908 -981.582992167012 0.000000297714 -981.582992744344 -0.000000577332 -981.582992822862 -0.000000078518 -981.582992913972 -0.000000091110 -981.582992934672 -0.000000020700 -981.582992935639 -0.000000000967 -981.582992935667 -0.000000000028 -981.582992935689 -0.000000000022 -981.582992936 23 9.780920209482e+02 -5.176910206820e+03 1.773791874503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02374517e+00 -1.51133236e+00 2.32479564e-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 8 8 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 0.010826077 -0.003055093 0.002581071 0.096125470 -0.030295080 0.013293353 -0.035059800 0.091914868 -0.028959849 -0.004815892 -0.026473292 -0.002558228 0.003479878 -0.001044662 -0.000167429 -0.052430510 -0.058491212 0.014713194 0.031157170 0.082672940 0.019564770 0.002082761 0.001127063 0.000386266 0.008703231 0.008019135 0.001091262 -0.006429060 0.004239606 -0.000190503 -0.023588784 0.022825515 0.000091805 0.018439858 0.010257069 0.002252637 0.017452030 -0.010381516 0.000115980 0.019122550 -0.038382770 -0.002740936 -0.024478035 0.008051990 -0.003595548 -0.017768334 -0.007699298 -0.001946408 -0.017880518 0.005530609 -0.000577867 0.008809581 -0.003775868 -0.001776372 -0.005822800 0.009811944 -0.001721629 0.002654636 -0.003180426 0.001209964 -0.029563488 -0.078200167 -0.018991618 0.006064983 0.011889488 0.001712405 -0.001895037 0.006104867 0.000522059 -0.000441572 -0.003313700 -0.000384803 -0.000781135 0.009747851 0.004359782 -0.002413358 0.002020986 0.000061490 -0.002673479 -0.002196732 -0.000418073 -0.004208420 -0.006749939 0.001700618 0.005331996 -0.000974173 0.000372604 0.096125470 0.023916696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -981.608114122884 -981.608135769946 -0.000021647062 -981.608135786225 -0.000000016279 -981.608135832887 -0.000000046663 -981.608135946649 -0.000000113762 -981.608136053398 -0.000000106749 -981.608136054486 -0.000000001088 -981.608136054578 -0.000000000092 -981.608136054661 -0.000000000083 -981.608136055 9 9.771502383742e+02 -5.146282307768e+03 1.759062961673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V 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6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 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 1.13241 0.85919 0.96219 0.89734 0.99906 1.18742 1.22702 0.18954 0.32525 0.43805 1.13279 0.85881 0.99243 0.93584 0.93381 1.28452 1.05868 0.22360 0.41309 0.37968 1.13280 0.85876 0.99621 0.93477 1.34683 0.88755 1.03814 0.43041 0.19068 0.36522 1.15914 0.83108 0.82760 0.74659 0.97621 1.00147 1.14376 0.12398 0.19521 0.45421 1.15979 0.83025 0.88598 0.77396 0.93099 1.09278 0.88805 -0.03105 0.23871 0.29769 1.15960 0.83055 0.89013 0.63037 0.97329 0.96730 0.98992 0.10557 0.09236 0.31225 1.16048 0.82955 0.95637 0.78423 0.82930 1.04511 0.81450 0.20248 0.15868 0.22161 1.17434 0.81396 0.76337 0.30598 0.85348 0.91521 0.82404 -0.11478 -0.02711 0.20579 1.17435 0.81393 0.76386 0.40298 0.87968 0.89972 0.81761 -0.07073 0.08241 0.22411 1.17436 0.81396 0.77119 0.32713 0.90369 0.82276 0.83862 -0.10932 0.15896 0.21305 1.17427 0.81394 0.75135 0.41951 0.90879 0.88795 0.83684 -0.07466 -0.21134 0.21160 1.17433 0.81415 0.74612 0.54459 0.89635 0.94293 0.79259 0.02374 0.17960 0.24849 1.17438 0.81407 0.75261 0.55779 0.90784 0.94924 0.75828 0.00942 0.18001 0.23233 1.17431 0.81389 0.74973 0.61947 0.91262 0.95975 0.75569 0.05348 0.15374 0.20993 1.17445 0.81385 0.77591 0.34480 0.90283 0.78735 0.84461 -0.16534 -0.08677 0.20707 1.17443 0.81415 0.75699 0.52942 0.93280 0.91108 0.75168 0.10288 -0.01198 0.24499 1.17441 0.81416 0.75483 0.52757 0.93191 0.91025 0.76138 0.09960 0.00024 0.25110 1.17434 0.81414 0.75349 0.54640 0.89314 0.94986 0.78507 0.02881 0.15854 0.24988 1.17436 0.81405 0.77981 0.25767 0.72733 0.89378 0.91180 -0.04828 0.01509 0.19716 1.17437 0.81416 0.75879 0.51443 0.95298 0.89999 0.76943 0.12066 0.08155 0.21940 1.17455 0.81353 0.78268 0.34371 0.80834 0.93235 0.79756 0.22960 0.14966 0.20980 0.48308 0.16858 0.51317 0.24202 0.51224 0.23344 0.50194 0.20180 0.51482 0.25342 0.51488 0.25252 0.50785 0.21556 0.50357 0.19805 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 O O 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 -0.217483 -0.213239 -0.181383 -0.459248 -0.067138 0.048659 -0.002326 0.285713 0.012091 0.085615 0.281746 -0.362888 -0.335969 -0.402592 0.401244 -0.206449 -0.225445 -0.353680 0.277235 -0.305762 -0.241781 0.348338 0.244810 0.254316 0.296262 0.231764 0.232609 0.276598 0.298379 0.00000 -2.46558432e+00 -1.65426019e+00 -6.85306473e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2669 -4.2047 -0.1742 7.5488 -130.0885 -114.7338 -122.2506 -28.0728 -0.8632 -0.5328 -7.7309 7.6239 0.1070 -28.0728 -0.8632 -0.5328 -357.3065 -51.4493 -13.6520 -31.4829 -74.5221 -13.8398 25.6659 4.5255 -6.2815 -3.5633 -11592.9634 -1278.1517 -129.2052 -349.9142 -123.3222 -107.0307 -12.5438 -94.8462 -7.9066 -1877.0818 -1930.7849 -257.0867 -9.5176 -33.0806 43.0511 0 -981.6081361 9.657E-9 4.72E-5 -5.7477078,5.6681565,0.0795512,-20.8714377,-0.6417717,-0.3961597 C01 [X(C14H8N4O3)] -2.4655843 -1.6542602 -0.0685306 @ -0.000020091 0.000094361 -0.000024536 -0.000068318 0.000043156 -0.000020089 0.000028991 -0.000084356 -0.000011100 -0.000007534 0.000078791 -0.000106711 -0.000005111 -0.000015540 -0.000150677 -0.000009817 0.000031975 0.000049610 -0.000040958 -0.000139031 0.000000239 -0.000022976 0.000001121 0.000028857 -0.000040927 -0.000021920 0.000045428 0.000024735 0.000000373 0.000164285 0.000061050 0.000002595 0.000030690 -0.000017870 -0.000012012 0.000009323 -0.000015708 0.000009017 0.000016553 0.000051427 0.000059325 0.000006632 0.000109695 0.000038765 0.000067906 0.000020731 -0.000015354 0.000003444 0.000022378 0.000016988 -0.000000195 -0.000003068 -0.000059583 -0.000079175 -0.000059925 -0.000007985 -0.000049048 -0.000037637 -0.000024208 0.000068563 0.000053070 0.000089602 -0.000010792 -0.000010863 -0.000041219 -0.000013117 -0.000001607 -0.000025568 -0.000001171 -0.000002214 0.000014356 -0.000003478 -0.000012857 -0.000035406 -0.000004814 0.000005685 -0.000006181 -0.000002894 0.000005485 0.000004019 -0.000005235 0.000015834 0.000008247 -0.000005305 -0.000021602 -0.000004327 -0.000003191 272.17479999999983 AuxInfo=1/0/N:16,17,12,13,18,20,14,21,11,15,8,9,19,10,7,4,5,6,2,3,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.2,19.1,20.1/rA:29OO1O1NN2NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s2s3;;s4;s5s8;s4s5;s10;s8;s9;s11;s1s14;s12;s13s16;s15;s1s6;s18s19;s7s11;s4;s12;s13;s14;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000201637 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H8N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.17479999999983 0 1 AuxInfo=1/0/N:16,17,12,13,18,20,14,21,11,15,8,9,19,10,7,4,5,6,2,3,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.2,19.1,20.1/rA:29OO1O1NN2NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s2s3;;s4;s5s8;s4s5;s10;s8;s9;s11;s1s14;s12;s13s16;s15;s1s6;s18s19;s7s11;s4;s12;s13;s14;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31756.inp" -scrdir="/scratch/" chk=000201637-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 000201637 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000172 0.000048 0.007597 0.001656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.294832e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1428.4609485581 226 536 226 72 72 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 29 29 29 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 0 272.17479999999983 AuxInfo=1/0/N:16,17,12,13,18,20,14,21,11,15,8,9,19,10,7,4,5,6,2,3,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.2,19.1,20.1/rA:29OO1O1NN2NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s2s3;;s4;s5s8;s4s5;s10;s8;s9;s11;s1s14;s12;s13s16;s15;s1s6;s18s19;s7s11;s4;s12;s13;s14;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583813 0.000000 2.723868 2.304345 0.000000 5.440611 8.976657 7.432357 0.000000 5.287641 8.820408 7.806037 2.289168 0.000000 2.430965 1.301218 1.290885 7.727515 7.718444 0.000000 3.384172 6.300921 4.322465 3.498787 4.819017 5.000894 0.000000 6.670083 10.242260 8.790351 1.397826 2.337212 9.018597 4.892335 0.000000 6.559944 10.127590 8.963288 2.251742 1.403403 8.984251 5.525017 1.443808 0.000000 4.471748 8.055546 6.783274 1.404405 1.353847 6.868459 3.483681 2.259985 2.190178 0.000000 3.015173 6.597525 5.351076 2.519012 2.498790 5.405124 2.632247 3.664050 3.615674 1.463365 0.000000 7.996366 11.546266 9.982554 2.572753 3.675211 10.300121 5.882146 1.410358 2.501735 3.654602 5.017847 0.000000 7.838633 11.371737 10.316854 3.597487 2.552955 10.269596 6.940105 2.476482 1.416636 3.582440 4.968145 2.907716 0.000000 2.466098 5.915784 5.143235 3.762367 2.921952 4.866208 3.641991 4.709166 4.279558 2.461942 1.387570 6.112509 5.463453 0.000000 1.416777 4.553875 4.110614 5.048873 4.340344 3.601106 3.995611 6.093601 5.705669 3.833895 2.538549 7.485838 6.869372 1.426603 0.000000 9.042488 12.622501 11.186441 3.764018 4.200533 11.409268 7.199690 2.398582 2.815120 4.582014 6.027649 1.409808 2.475354 6.954744 8.371271 0.000000 8.975188 12.545080 11.335373 4.157949 3.770817 11.396495 7.649845 2.793095 2.417582 4.555241 6.008477 2.480855 1.406950 6.684886 8.108115 1.429808 0.000000 2.300318 4.258089 4.556966 6.334408 5.289355 3.670545 5.364012 7.269801 6.691359 5.037162 3.869350 8.677956 7.711450 2.579095 1.410134 9.451487 9.030885 0.000000 1.395805 2.317240 2.350803 6.826680 6.511634 1.436654 4.637324 8.031931 7.834695 5.806718 4.367989 9.373541 9.060517 3.600195 2.243103 10.388229 10.251559 2.253804 0.000000 2.305486 2.902102 3.686654 7.321479 6.559206 2.569050 5.687348 8.385449 7.947705 6.125834 4.802659 9.777344 9.040173 3.696402 2.291948 10.651068 10.326697 1.426655 1.394244 0.000000 2.883384 6.241723 4.578783 2.856016 3.741082 4.959631 1.196872 4.229441 4.610254 2.459166 1.438229 5.405335 6.021401 2.503240 3.102195 6.617421 6.875000 4.510772 4.262222 5.082713 0.000000 5.440703 8.853808 7.110168 1.020632 3.260705 7.569495 2.909615 2.171930 3.249683 2.161894 2.817887 2.979151 4.551721 4.186540 5.314378 4.328058 4.956552 6.678720 6.834802 7.510138 2.612234 0.000000 8.332658 11.808968 10.084499 2.945403 4.535844 10.532480 5.831133 2.199070 3.502258 4.243308 5.463592 1.094450 4.002126 6.685131 7.993739 2.187013 3.475579 9.263718 9.726996 10.266234 5.573785 2.976973 0.000000 8.048322 11.490606 10.641000 4.434207 2.868877 10.462622 7.587168 3.471590 2.183470 4.119338 5.367249 4.001460 1.093760 5.596911 6.938489 3.475266 2.191333 7.601391 9.174743 8.986718 6.573305 5.432281 5.095880 0.000000 3.426670 6.685187 6.144855 3.995592 2.495354 5.740281 4.628842 4.649460 3.896850 2.592290 2.105697 6.051918 4.887551 1.096815 2.144185 6.692500 6.208017 2.825242 4.383885 4.164876 3.447936 4.638315 6.775418 4.838156 0.000000 10.067734 13.639670 12.135001 4.705428 5.295333 12.411162 8.046502 3.397909 3.910029 5.629117 7.058504 2.166559 3.453396 8.028303 9.439502 1.095296 2.182609 10.537869 11.425967 11.724144 7.556257 5.139488 2.510884 4.364881 7.786195 0.000000 9.962899 13.515363 12.374064 5.251703 4.698591 12.391373 8.740678 3.887733 3.415487 5.591542 7.030476 3.457108 2.167765 7.619068 9.031095 2.181160 1.095076 9.875079 11.209529 11.207886 7.947275 6.048397 4.360469 2.525306 7.052984 2.490676 0.000000 3.347531 5.157522 5.636393 6.677107 5.277627 4.701109 6.207339 7.443308 6.667535 5.304368 4.359041 8.849374 7.527031 2.976014 2.223407 9.477419 8.898771 1.088248 3.311510 2.255490 5.244411 7.161339 9.539395 7.265638 2.801760 10.572523 9.657464 0.000000 3.346064 2.796614 4.219975 8.395043 7.540425 2.961637 6.727734 9.434087 8.938567 7.177442 5.877793 10.831902 9.979306 4.728964 3.350978 11.672590 11.293430 2.268230 2.209532 1.086488 6.162065 8.596197 11.340432 9.856715 5.092187 12.751942 12.143283 2.757341 0.000000 C14H8N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:16,17,12,13,18,20,14,21,11,15,8,9,19,10,7,4,5,6,2,3,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.2,19.1,20.1/rA:29OO1O1NN2NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s2s3;;s4;s5s8;s4s5;s10;s8;s9;s11;s1s14;s12;s13s16;s15;s1s6;s18s19;s7s11;s4;s12;s13;s14;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0854239 0.1163850 0.1051142 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= 53766 LenC2= 8197 LenP2D= 26739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.94D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -981.178249537415 -981.186770679170 -0.008521141755 -974.404192720508 6.782577958662 -980.969087530324 -6.564894809816 -981.152430675729 -0.183343145405 -981.579725797169 -0.427295121440 -981.584721094609 -0.004995297440 -981.598267719322 -0.013546624713 -981.601270149598 -0.003002430276 -981.606921039736 -0.005650890138 -981.607490391208 -0.000569351472 -981.608026876771 -0.000536485563 -981.608038135800 -0.000011259029 -981.608042895271 -0.000004759471 -981.608137663829 -0.000094768558 -981.608136038108 0.000001625721 -981.608138153316 -0.000002115208 -981.608138116292 0.000000037023 -981.608138206906 -0.000000090613 -981.608138256491 -0.000000049586 -981.608138262825 -0.000000006334 -981.608138263148 -0.000000000322 -981.608138263219 -0.000000000072 -981.608138263211 0.000000000009 -981.608138263 24 9.771502373675e+02 -5.146282252758e+03 1.759062928569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 939524096 MDV= 610349455 LenX= 610349455 LenY= 610297938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857075. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.23D-14 1.11D-09 XBig12= 4.49D+03 6.10D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.23D-14 1.11D-09 XBig12= 1.17D+03 8.95D+00. 87 vectors produced by pass 2 Test12= 1.23D-14 1.11D-09 XBig12= 5.50D+00 2.57D-01. 87 vectors produced by pass 3 Test12= 1.23D-14 1.11D-09 XBig12= 6.43D-03 9.36D-03. 83 vectors produced by pass 4 Test12= 1.23D-14 1.11D-09 XBig12= 1.74D-06 1.25D-04. 29 vectors produced by pass 5 Test12= 1.23D-14 1.11D-09 XBig12= 1.90D-10 1.82D-06. 2 vectors produced by pass 6 Test12= 1.23D-14 1.11D-09 XBig12= 2.74D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 462 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 567.127 -15.451 208.062 0.031 0.001 70.590 1340.230 -77.946 563.824 0.161 -0.074 105.358 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1951.400S Fri Nov 3 18:32:21 2017 -18.87887 -18.80529 -18.80267 -14.22206 -14.08094 -14.04348 -14.01735 -10.03908 -10.01888 -10.00607 -9.99277 -9.97539 -9.97268 -9.96744 -9.96578 -9.96091 -9.95435 -9.93398 -9.92908 -9.92584 -9.92435 -1.11731 -1.07093 -0.96625 -0.95811 -0.86423 -0.83610 -0.80680 -0.79122 -0.78862 -0.76457 -0.70943 -0.69672 -0.67434 -0.62221 -0.59774 -0.59462 -0.58220 -0.56707 -0.54267 -0.52892 -0.51207 -0.49298 -0.48700 -0.47041 -0.46477 -0.44826 -0.43492 -0.42657 -0.42299 -0.42045 -0.41590 -0.41141 -0.40984 -0.39839 -0.37357 -0.36867 -0.34558 -0.33669 -0.32629 -0.32494 -0.31801 -0.31090 -0.30138 -0.29622 -0.26889 -0.26167 -0.25707 -0.24949 -0.24286 -0.22806 -0.21628 -0.15918 -0.12003 -0.06576 -0.04211 -0.04084 -0.03535 -0.01880 -0.00656 0.02254 0.03879 0.06403 0.07519 0.07609 0.08336 0.09148 0.09199 0.09689 0.10101 0.11571 0.12142 0.12846 0.13368 0.13865 0.14663 0.15676 0.17717 0.18794 0.19669 0.20301 0.20845 0.21807 0.22021 0.22026 0.24224 0.24462 0.25244 0.25986 0.26199 0.27210 0.28151 0.28704 0.29650 0.29988 0.30031 0.30708 0.31304 0.32433 0.33000 0.33118 0.34289 0.34325 0.34895 0.35197 0.35811 0.36526 0.36777 0.37560 0.38317 0.38478 0.39135 0.39234 0.39331 0.40674 0.41150 0.41856 0.43007 0.44406 0.45417 0.46565 0.46699 0.47920 0.49297 0.49730 0.52347 0.53192 0.54668 0.55082 0.55870 0.56414 0.57507 0.58765 0.59366 0.59840 0.60545 0.62074 0.63186 0.63225 0.64962 0.65181 0.65320 0.66348 0.67775 0.68559 0.71775 0.75568 0.76129 0.76520 0.77548 0.78579 0.81754 0.84100 0.85432 0.87901 0.88212 0.89335 0.90236 0.92158 0.92699 0.94594 0.97967 0.98448 0.99746 1.01807 1.02924 1.07593 1.09501 1.11548 1.12446 1.13286 1.14904 1.16425 1.18066 1.25427 1.31453 1.34497 1.36260 1.37753 1.43033 1.44550 1.52639 1.55933 1.71681 1.73095 22.24095 22.36324 22.38537 22.44919 22.51634 22.53299 22.55288 22.60747 22.61251 22.62000 22.64899 22.68623 22.72400 22.74778 31.32869 31.46732 31.47279 31.55776 41.44552 41.47381 41.54251 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 O O 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 -0.217485 -0.213242 -0.181384 -0.459251 -0.067135 0.048661 -0.002326 0.285730 0.012082 0.085614 0.281751 -0.362900 -0.335969 -0.402588 0.401245 -0.206445 -0.225445 -0.353690 0.277244 -0.305753 -0.241789 0.348339 0.244811 0.254316 0.296264 0.231763 0.232609 0.276602 0.298371 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 O N N N N C C C C C C C C C C C C C C -0.217485 -0.213242 -0.181384 -0.110912 -0.067135 0.048661 -0.002326 0.285730 0.012082 0.085614 0.281751 -0.118089 -0.081653 -0.106323 0.401245 0.025318 0.007164 -0.077088 0.277244 -0.007382 -0.241789 0.00000 -2.44998970e+00 -1.67865652e+00 2.62628608e-03 5.67127382e+02 -1.54510340e+01 2.08061830e+02 3.05237668e-02 5.24321572e-04 7.05901366e+01 -8.1671 -0.0009 0.0003 0.0007 0.3365 4.0297 25.0593 39.9175 43.5179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0560 39.9005 43.5175 57.7467 77.7337 97.1156 119.9432 129.4027 177.8575 207.4979 248.3290 256.0810 256.6655 347.8341 349.1799 364.7037 410.8046 440.8593 444.2715 501.9608 516.4254 561.6605 571.0767 583.5671 610.5105 612.7090 648.2849 666.4634 679.7362 709.7113 720.6604 735.6524 758.9603 761.7219 770.0807 801.2110 810.8975 861.7564 884.7555 904.6476 906.0809 918.6380 924.1849 939.4742 944.6695 983.2556 1003.3408 1026.5793 1057.5138 1116.6006 1128.9764 1161.6330 1186.9039 1216.4629 1224.6793 1234.5740 1265.9785 1292.3254 1303.2799 1317.0565 1338.7707 1349.5023 1374.9177 1412.7783 1426.0141 1466.9416 1480.4197 1509.9905 1532.4816 1587.7744 1618.0899 1629.4238 2165.8962 3137.5165 3138.9476 3150.2819 3164.0643 3176.7621 3229.7385 3260.9096 3570.5489 8.7735 6.3567 8.3424 8.5939 7.4182 9.6288 6.7831 11.5717 7.1124 10.6309 6.2351 4.9464 6.4897 6.8908 6.2558 4.5642 9.7560 3.1424 8.7099 6.5428 7.1480 5.6467 3.5214 8.7266 7.3862 6.5913 1.1487 4.7065 7.9276 7.8672 6.5666 9.1794 1.4482 7.5463 3.2231 4.9100 1.3182 1.4997 6.2826 8.7247 1.3628 7.3526 6.1170 1.3811 1.3766 1.3152 2.1392 1.3193 3.2551 1.5643 4.5080 1.1502 1.8853 4.4626 2.6704 1.7998 2.8583 6.7445 2.1247 2.6963 3.8743 6.6131 3.5049 2.9259 3.2419 7.3210 3.6810 5.3155 6.0165 6.8676 7.8738 7.3547 12.6286 1.0859 1.0896 1.0904 1.0962 1.0995 1.0964 1.1030 1.0818 0.0032 0.0060 0.0093 0.0169 0.0264 0.0535 0.0575 0.1142 0.1326 0.2697 0.2265 0.1911 0.2519 0.4912 0.4494 0.3577 0.9700 0.3598 1.0129 0.9713 1.1232 1.0495 0.6766 1.7510 1.6220 1.4579 0.2844 1.2317 2.1581 2.3347 2.0093 2.9269 0.4915 2.5798 1.1261 1.8570 0.5107 0.6562 2.8976 4.2069 0.6592 3.6558 3.0783 0.7182 0.7238 0.7492 1.2688 0.8192 2.1448 1.1492 3.3854 0.9144 1.5648 3.8908 2.3598 1.6163 2.6991 6.6366 2.1263 2.7557 4.0912 7.0958 3.9037 3.4407 3.8842 9.2821 4.7532 7.1408 8.3251 10.2007 12.1462 11.5049 34.9046 6.2982 6.3252 6.3759 6.4661 6.5373 6.7386 6.9107 8.1259 1.0646 4.3841 1.9276 5.0717 0.0988 1.1892 0.0511 4.0033 0.5127 1.1949 7.9789 2.8673 0.8445 3.6131 0.1164 3.6022 2.3279 9.3987 0.2051 11.4954 8.7610 1.4296 2.1203 3.0927 0.0606 4.0468 80.9121 1.0218 12.1871 21.0532 1.0275 1.7750 116.3640 6.4965 14.4053 5.2008 58.2741 0.0000 1.0573 14.2399 8.6583 14.1473 5.7703 24.1745 2.8663 0.0037 1.5566 26.5368 21.4507 6.5423 121.3570 25.0874 6.9198 397.8925 118.7107 294.0650 9.3209 78.6068 18.5775 1.9752 16.7374 143.6361 7.9007 25.4229 111.6420 112.1766 33.4674 39.5938 11.6298 24.6943 80.3273 13.2943 18.5106 0.7511 2.8964 6.4177 21.1390 35.8533 0.7730 6.9604 55.2615 8 8 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 0.00 0.00 -0.01 0.00 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