Gaussian 09 GINC-KIMIK2081 CBGUSER 000117661 EM64L-G09RevD.01 28-Aug-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 246.16069999999985 0 1 AuxInfo=1/0/N:13,16,17,18,19,12,11,10,14,15,9,8,6,5,4,3,7,1,2/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1,19.1/rA:30O1O1N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s1s2;s3;s5s8;s6;s9s10;s8;s10s12;s4;s7;s14;s14;s15s16;s15s17;s11;s12;s13;s16;s17;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20481.inp" -scrdir="/scratch/" chk=000117661.chk nprocshared=4 mem=3GB #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 000117661 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 4 5 5 5 6 6 6 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 19 7 7 4 8 14 9 27 28 10 29 30 15 9 12 11 11 13 20 13 21 22 16 17 18 19 18 23 19 24 25 26 1.2542 1.2542 1.2535 1.4055 1.3984 1.4125 1.0111 1.0115 1.4104 1.0113 1.0113 1.4199 1.3925 1.3928 1.395 1.3949 1.3948 1.0882 1.3949 1.0869 1.087 1.395 1.3948 1.3948 1.395 1.3949 1.087 1.3948 1.087 1.0869 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 9 9 27 10 10 29 1 1 2 3 3 9 5 5 8 6 6 11 9 9 10 8 8 13 10 10 12 4 4 16 7 7 18 14 14 18 14 14 19 15 15 16 15 15 17 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 17 17 17 18 18 18 19 19 19 8 14 27 28 28 29 30 30 2 15 15 9 12 12 8 11 11 11 13 13 10 20 20 13 21 21 12 22 22 16 17 17 18 19 19 18 23 23 19 24 24 16 25 25 17 26 26 109.983 110.0019 120.1769 119.7431 120.0797 120.0245 120.044 119.9314 122.5307 118.7424 118.7269 120.7841 118.8942 120.3217 120.9601 119.2005 119.8394 120.0148 119.9851 120.0 120.0005 120.057 119.9425 119.8385 120.7118 119.4497 119.9998 120.701 119.2991 119.9998 120.0086 119.9917 120.0 120.004 119.996 120.0067 120.5164 119.4769 120.005 120.5133 119.4817 119.9956 122.0611 117.9433 120.005 122.0481 117.9469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 3 3 27 27 28 28 29 29 30 30 1 1 2 2 3 3 12 12 3 3 9 9 5 5 8 8 6 6 13 13 6 6 11 11 8 8 21 21 4 4 17 17 4 4 16 16 7 7 19 19 7 7 18 18 14 14 23 23 14 14 24 24 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 4 8 8 14 14 9 9 9 9 10 10 10 10 15 15 15 15 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 14 9 12 16 17 8 11 8 11 11 13 11 13 18 19 18 19 5 11 5 11 13 21 13 21 10 20 10 20 9 20 9 20 12 22 12 22 10 22 10 22 18 23 18 23 19 24 19 24 16 25 16 25 17 26 17 26 15 25 15 25 15 26 15 26 179.9864 90.0257 -89.9961 89.9967 -90.0004 -179.9309 0.0716 -0.132 179.8704 179.9603 -0.0494 0.051 -179.9587 0.011 179.996 179.9631 -0.0518 -0.022 179.9756 -179.9999 -0.0024 -179.9907 -0.0358 -0.0124 179.9425 -179.9861 -0.008 0.0163 179.9944 179.9747 -0.0034 -0.0156 -179.9937 -179.9895 0.0224 0.0008 -179.9873 0.0131 -179.9986 -179.9424 0.0459 -179.9819 0.0499 0.0152 -179.9531 -179.9998 -0.0546 0.0031 179.9483 179.9904 -0.0293 0.0053 179.9857 -179.9721 0.0137 0.013 179.9988 -0.0194 179.9994 179.9492 -0.032 -0.0172 179.9964 -179.963 0.0507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 7718 LenP2D= 25298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.42D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.01163 0.01435 0.01505 0.01548 0.01553 0.01712 0.01944 0.01972 0.02021 0.02062 0.02130 0.02146 0.02151 0.02155 0.02156 0.02157 0.02158 0.02161 0.02164 0.02169 0.02188 0.02203 0.02416 0.02634 0.06095 0.09590 0.13688 0.15283 0.15372 0.15969 0.15991 0.16001 0.16002 0.16007 0.16015 0.16030 0.16106 0.19060 0.22067 0.22418 0.22760 0.23232 0.23601 0.24369 0.24708 0.24957 0.25008 0.25083 0.25548 0.27893 0.30219 0.32546 0.35023 0.35157 0.35161 0.35169 0.35175 0.35217 0.35564 0.37778 0.41234 0.41500 0.42436 0.42457 0.42940 0.43796 0.44515 0.45568 0.45751 0.45754 0.45827 0.45865 0.46194 0.46512 0.46585 0.46912 0.47119 0.49111 0.50120 0.54165 0.64162 0.81737 0.82651 RFO step: Lambda=-9.75444974D-09. 1 2 3 0.00163529 0.00000109 0.00000000 0.00000064 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.44877 2.44980 2.50734 2.63100 2.68403 2.60163 1.91895 1.92884 2.62026 1.92096 1.92123 2.78167 2.74615 2.70358 2.67852 2.67654 2.72609 2.07255 2.62628 2.06769 2.07125 2.69536 2.70280 2.67504 2.67976 2.65110 2.06793 2.64693 2.06573 2.06519 2.06622 2.02663 1.99628 2.13121 2.04207 2.10991 2.10583 2.11586 2.06150 2.15749 2.06310 2.06259 2.01647 2.19225 2.07447 2.06563 2.13152 2.08603 2.10878 2.07925 2.09515 2.10188 2.08852 2.09278 2.11813 2.04686 2.11820 2.09070 2.08391 2.10857 2.00814 2.19514 2.07984 2.08058 2.07969 2.12292 2.11019 2.05744 2.11556 2.10066 2.07326 2.10927 2.07204 2.08220 2.12895 2.08072 2.07494 2.12752 3.12042 3.12037 -0.02372 3.07498 -0.07888 3.14126 -0.00186 -0.00109 3.13898 -3.14124 0.00050 0.00066 -3.14079 0.00026 -3.13929 -3.14045 0.00319 -0.00737 3.13570 3.13654 -0.00357 -3.13567 0.00415 0.00335 -3.14002 -3.13831 0.00195 0.00174 -3.14118 -3.14105 0.00187 0.00040 -3.13986 3.14076 0.00008 -0.00069 -3.14137 -0.00123 3.13944 -3.14098 -0.00031 3.13750 -0.00589 0.00731 -3.13608 -3.13478 0.00283 -0.00591 3.13170 -3.14088 -0.00014 -0.00138 3.13936 -3.14097 0.00221 0.00272 -3.13729 -0.00369 3.13878 3.13976 -0.00096 0.00100 3.14096 -3.13652 0.00344 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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-0.00001 0.00001 0.00001 0.00000 0.00000 -0.00011 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 0.00004 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00001 -0.00007 0.00006 0.00002 -0.00004 0.00003 0.00002 -0.00005 0.00003 0.00020 0.00030 0.00036 0.00100 0.00119 0.00034 0.00045 -0.00006 0.00005 -0.00008 -0.00007 -0.00002 -0.00001 -0.00017 -0.00021 -0.00010 -0.00014 0.00014 0.00004 0.00009 -0.00001 -0.00008 -0.00004 -0.00002 0.00001 -0.00007 -0.00003 0.00003 0.00008 -0.00001 -0.00006 -0.00002 -0.00007 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00001 0.00011 0.00014 -0.00006 -0.00004 -0.00013 -0.00009 0.00006 0.00010 -0.00004 -0.00004 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00004 0.00003 0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00007 -0.00003 0.00003 0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00005 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00031 0.00009 0.00018 0.00053 0.00059 0.00015 0.00007 -0.00001 -0.00009 -0.00003 -0.00004 0.00000 -0.00001 -0.00020 -0.00023 -0.00023 -0.00027 0.00008 0.00015 0.00000 0.00007 -0.00015 -0.00009 -0.00007 0.00000 0.00004 0.00005 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00002 0.00005 0.00003 0.00010 0.00001 0.00002 0.00005 0.00006 -0.00002 -0.00001 -0.00005 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00006 -0.00007 0.00005 0.00005 0.00002 -0.00002 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00006 -0.00003 0.00001 -0.00005 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00003 0.00002 -0.00005 0.00002 -0.00005 0.00003 0.00001 -0.00005 0.00004 0.00002 -0.00003 0.00001 0.00003 -0.00007 0.00003 0.00051 0.00039 0.00053 0.00153 0.00177 0.00049 0.00052 -0.00007 -0.00004 -0.00012 -0.00012 -0.00002 -0.00002 -0.00037 -0.00044 -0.00034 -0.00041 0.00022 0.00019 0.00009 0.00006 -0.00023 -0.00014 -0.00009 0.00001 -0.00003 0.00003 0.00000 0.00006 -0.00003 -0.00009 -0.00004 -0.00009 0.00001 -0.00002 0.00001 -0.00002 0.00005 0.00008 -0.00005 -0.00002 0.00012 0.00015 -0.00010 -0.00007 -0.00015 -0.00004 0.00009 0.00020 -0.00003 -0.00002 0.00004 0.00006 0.00002 -0.00001 -0.00005 -0.00009 0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00013 -0.00010 2.44882 2.44985 2.50736 2.63097 2.68397 2.60162 1.91894 1.92884 2.62027 1.92097 1.92124 2.78153 2.74620 2.70358 2.67852 2.67654 2.72609 2.07255 2.62628 2.06769 2.07125 2.69539 2.70283 2.67506 2.67982 2.65107 2.06794 2.64688 2.06574 2.06519 2.06623 2.02660 1.99630 2.13122 2.04204 2.10993 2.10583 2.11586 2.06149 2.15746 2.06311 2.06261 2.01648 2.19224 2.07446 2.06562 2.13154 2.08603 2.10877 2.07924 2.09517 2.10187 2.08856 2.09275 2.11814 2.04683 2.11821 2.09069 2.08391 2.10859 2.00816 2.19516 2.07981 2.08061 2.07971 2.12286 2.11020 2.05739 2.11559 2.10066 2.07321 2.10931 2.07206 2.08217 2.12896 2.08075 2.07488 2.12756 3.12092 3.12076 -0.02319 3.07652 -0.07711 -3.14144 -0.00134 -0.00116 3.13894 -3.14135 0.00038 0.00064 -3.14081 -0.00010 -3.13973 -3.14078 0.00278 -0.00715 3.13589 3.13663 -0.00351 -3.13590 0.00401 0.00326 -3.14001 -3.13834 0.00198 0.00174 -3.14112 -3.14108 0.00178 0.00037 -3.13995 3.14077 0.00006 -0.00068 -3.14139 -0.00118 3.13952 -3.14103 -0.00033 3.13762 -0.00574 0.00720 -3.13615 -3.13493 0.00279 -0.00582 3.13190 -3.14091 -0.00016 -0.00133 3.13942 -3.14094 0.00220 0.00266 -3.13738 -0.00366 3.13880 3.13976 -0.00097 0.00099 3.14098 -3.13665 0.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.006609 0.001635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.478194e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 5 5 6 6 6 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 19 7 7 4 8 14 9 27 28 10 29 30 15 9 12 11 11 13 20 13 21 22 16 17 18 19 18 23 19 24 25 26 1.2958 1.2964 1.3268 1.3923 1.4203 1.3767 1.0155 1.0207 1.3866 1.0165 1.0167 1.472 1.4532 1.4307 1.4174 1.4164 1.4426 1.0967 1.3898 1.0942 1.0961 1.4263 1.4303 1.4156 1.4181 1.4029 1.0943 1.4007 1.0931 1.0929 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 3 9 9 27 10 10 29 1 1 2 3 3 9 5 5 8 6 6 11 9 9 10 8 8 13 10 10 12 4 4 16 7 7 18 14 14 18 14 14 19 15 15 16 15 15 17 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 17 17 17 18 18 18 19 19 19 8 14 27 28 28 29 30 30 2 15 15 9 12 12 8 11 11 11 13 13 10 20 20 13 21 21 12 22 22 16 17 17 18 19 19 18 23 23 19 24 24 16 25 25 17 26 26 116.1171 114.3782 122.1095 117.0018 120.8887 120.655 121.23 118.115 123.6153 118.207 118.1776 115.535 125.6064 118.8585 118.3519 122.1272 119.5208 120.8245 119.132 120.0435 120.4289 119.6636 119.9075 121.3597 117.2764 121.3638 119.7883 119.3993 120.8124 115.0581 125.7722 119.1661 119.2083 119.1575 121.6341 120.9048 117.8825 121.2127 120.3587 118.7889 120.852 118.7189 119.3011 121.98 119.2162 118.8856 121.8981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 8 4 4 3 3 27 27 28 28 29 29 30 30 1 1 2 2 3 3 12 12 3 3 9 9 5 5 8 8 6 6 13 13 6 6 11 11 8 8 21 21 4 4 17 17 4 4 16 16 7 7 19 19 7 7 18 18 14 14 23 23 14 14 24 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 4 8 8 14 14 9 9 9 9 10 10 10 10 15 15 15 15 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 14 9 12 16 17 8 11 8 11 11 13 11 13 18 19 18 19 5 11 5 11 13 21 13 21 10 20 10 20 9 20 9 20 12 22 12 22 10 22 10 22 18 23 18 23 19 24 19 24 16 25 16 25 17 26 17 26 15 25 15 25 15 26 15 178.7869 178.7841 -1.359 176.1834 -4.5194 -180.019 -0.1063 -0.0625 179.8502 -179.9796 0.0284 0.038 -179.954 0.0151 -179.868 -179.9344 0.1826 -0.4224 179.6626 179.7105 -0.2045 -179.6608 0.2377 0.1917 -179.9098 -179.8121 0.1119 0.0996 -179.9764 -179.9688 0.1074 0.0231 -179.9007 179.9526 0.0046 -0.0395 -179.9874 -0.0706 179.8767 -179.9649 -0.0177 179.7657 -0.3374 0.4187 -179.6843 -179.6097 0.1621 -0.3388 179.433 -179.9591 -0.008 -0.079 179.872 -179.9642 0.1265 0.1557 -179.7536 -0.2116 179.8388 179.8949 -0.0548 0.0575 179.964 -179.7095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.16069999999985 AuxInfo=1/0/N:13,16,17,18,19,12,11,10,14,15,9,8,6,5,4,3,7,1,2/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1,19.1/rA:30O1O1N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s1s2;s3;s5s8;s6;s9s10;s8;s10s12;s4;s7;s14;s14;s15s16;s15s17;s11;s12;s13;s16;s17;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.199507 0.000000 6.832643 6.832586 0.000000 6.307957 6.307682 1.253539 0.000000 8.284239 8.908511 2.838430 3.297174 0.000000 12.352617 12.339869 5.601064 6.143554 4.851136 0.000000 1.254165 1.254238 6.150684 5.608248 7.961936 11.697100 0.000000 8.205153 8.204993 1.405454 2.179637 2.440860 4.195756 7.534895 0.000000 8.837611 9.130288 2.432581 3.050381 1.412518 3.705478 8.326118 1.392451 0.000000 10.954315 10.944768 4.190639 4.767032 3.700797 1.410443 10.294926 2.785313 2.416144 0.000000 10.221437 10.470605 3.703676 4.277945 2.421547 2.429703 9.693560 2.412051 1.395003 1.394912 0.000000 9.097922 8.797990 2.409717 3.026325 3.713501 3.705086 8.290284 1.392758 2.415962 2.415978 2.789714 0.000000 10.447250 10.182068 3.688694 4.260730 4.202245 2.429233 9.662723 2.412255 2.789819 1.394789 2.415952 1.394945 0.000000 4.936997 4.936691 2.173970 1.398418 4.252229 7.520774 4.209830 3.440411 4.287701 6.131816 5.592980 4.257427 5.569717 0.000000 2.302548 2.302427 4.764919 4.188343 6.644444 10.285475 1.419905 6.136526 6.941334 8.885897 8.298313 6.906564 8.269172 2.789925 0.000000 4.116786 4.718019 3.036614 2.419188 4.324703 8.309110 3.714160 4.276996 4.790106 6.932051 6.151769 5.335453 6.585220 1.395022 2.415975 0.000000 4.718271 4.116545 3.036607 2.419125 5.522129 8.288508 3.714257 4.276842 5.359423 6.915687 6.596223 4.751122 6.112190 1.394826 2.416113 2.415978 0.000000 2.722579 3.567270 4.267318 3.694064 5.633510 9.677569 2.437682 5.585939 6.151725 8.290534 7.525571 6.576796 7.876769 2.416260 1.394850 1.394940 2.789871 0.000000 3.567527 2.722489 4.267232 3.693825 6.597466 9.659760 2.437888 5.585721 6.604610 8.276736 7.892942 6.112185 7.485671 2.415934 1.395032 2.789659 1.394784 2.416059 0.000000 10.825081 11.244574 4.585593 5.108056 2.645211 2.658197 10.394448 3.398973 2.156546 2.155247 1.088151 3.877865 3.401707 6.375026 9.019387 6.762586 7.476950 8.129357 8.732528 0.000000 8.872020 8.319967 2.643579 3.141736 4.598015 4.575829 7.954322 2.160380 3.404567 3.397175 3.876542 1.086864 2.148945 4.159207 6.618545 5.397954 4.326035 6.510814 5.653835 4.964687 0.000000 11.191390 10.750252 4.555332 5.073510 5.289233 2.670146 10.331692 3.392995 3.876773 2.162222 3.405722 2.147452 1.087013 6.328642 8.960429 7.444907 6.693107 8.691664 8.056909 4.305752 2.461262 0.000000 4.768366 5.675502 3.160581 2.660397 3.647199 7.996955 4.584776 4.190194 4.379930 6.665356 5.712673 5.414812 6.539877 2.160465 3.397493 1.086987 3.404506 2.149335 3.876614 6.177231 5.688018 7.489317 0.000000 5.675791 4.768165 3.160641 2.660347 5.859151 7.958762 4.584951 4.189967 5.430370 6.635005 6.537530 4.337024 5.662085 2.160305 3.397714 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5.016438 6.823361 1.752361 0.000000 12.950050 12.786708 6.166121 6.694334 5.750905 1.011300 12.223018 4.782520 4.518107 2.107016 3.342899 4.022290 2.634616 8.062656 10.815556 8.961410 8.700191 10.309768 10.083404 3.665479 4.719355 2.443621 8.738672 8.254529 11.037368 10.655662 5.918500 6.607783 0.000000 12.819497 12.955206 6.173239 6.702907 4.952708 1.011339 12.241415 4.782996 4.023282 2.107247 2.635598 4.518105 3.342681 8.074975 10.832420 8.735971 8.953401 10.118537 10.306723 2.430628 5.460959 3.677314 8.308389 8.711420 10.704439 11.022223 4.841176 5.923444 1.751052 0.000000 1.5371161 0.1295792 0.1206910 -14.00924 -14.00288 -9.97384 -9.96741 -9.95357 -9.94579 -9.94273 -9.94186 -9.93960 -9.93757 -9.91922 -9.90612 -9.89276 -9.88957 -1.14353 -1.01978 -0.97366 -0.85232 -0.83842 -0.83235 -0.79253 -0.75972 -0.72224 -0.72009 -0.67495 -0.66022 -0.60978 -0.59511 -0.57378 -0.55698 -0.54021 -0.50670 -0.49539 -0.49019 -0.48963 -0.47530 -0.47063 -0.46092 -0.43301 -0.43125 -0.42750 -0.42227 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0.000000 4.807535 4.176874 2.806029 2.537317 4.672402 8.425312 3.773102 4.196986 4.990460 7.039689 6.387259 5.168763 6.506552 1.430259 2.431441 2.463412 0.000000 2.776839 3.654674 4.766944 3.708876 7.212850 10.074926 2.490832 5.994304 7.173518 8.728316 8.448553 6.417557 7.796328 2.461299 1.415568 1.402901 2.844268 0.000000 3.656322 2.776702 4.203466 3.792892 5.953206 9.825493 2.492327 5.594789 6.370255 8.439677 7.774469 6.520777 7.876035 2.456139 1.418071 2.833542 1.400694 2.473957 0.000000 11.837548 11.210129 4.585092 5.749949 2.700748 2.684453 10.884356 3.475612 2.179592 2.181280 1.096748 3.938913 3.471203 6.893838 9.485957 8.134600 7.117224 9.351644 8.473934 0.000000 8.561443 8.877036 2.747346 2.496869 4.589995 4.605845 8.039706 2.163065 3.460702 3.455479 3.935905 1.094176 2.170615 3.858712 6.588477 4.384843 5.022133 5.786908 6.281388 5.032653 0.000000 11.081849 11.322434 4.670730 4.885464 5.328651 2.667994 10.535797 3.456249 3.952495 2.198811 3.462860 2.166405 1.096059 6.296400 9.074965 6.905161 7.318866 8.307470 8.652146 4.368390 2.520693 0.000000 4.859845 5.784639 3.876670 2.559656 6.575636 8.456969 4.667720 4.752122 6.134336 7.188935 7.208581 4.756428 6.062738 2.166048 3.429908 1.094301 3.443140 2.180998 3.927346 8.225851 3.926719 6.404725 0.000000 5.783978 4.847401 2.519405 2.793739 3.796109 7.949645 4.663497 3.833312 4.338301 6.582037 5.753741 5.021052 6.264347 2.178641 3.431658 3.447810 1.093139 3.937196 2.174239 6.369899 5.108820 7.181697 4.333476 0.000000 2.431275 3.976870 5.737546 4.588946 8.253238 10.866814 2.689268 6.895898 8.139049 9.548888 9.370262 7.171035 8.522915 3.463129 2.170797 2.187795 3.936645 1.092851 3.453389 10.308468 6.429866 8.932626 2.548799 5.029699 0.000000 3.970930 2.423045 4.911522 4.712674 6.256640 10.466102 2.683557 6.286712 6.875952 9.089876 8.292159 7.338538 8.656864 3.460234 2.168969 3.926307 2.185405 3.450499 1.093396 8.887134 7.202648 9.494892 5.020352 2.539064 4.333550 0.000000 10.308891 9.315276 3.720496 5.046968 1.015462 5.049399 9.211997 3.371899 2.100650 4.096873 2.691852 4.574786 4.868798 5.766878 7.938502 7.166462 5.513527 8.144521 6.725487 2.517524 5.505369 5.949988 7.582946 4.558178 9.199080 6.910033 0.000000 8.541048 7.620734 2.270633 3.540684 1.020699 5.752321 7.458323 2.557077 2.052606 4.511455 3.343601 3.979242 4.761943 4.060176 6.169223 5.477217 3.744343 6.393572 4.978302 3.710957 4.656408 5.842479 5.993993 2.814656 7.458162 5.243706 1.771212 0.000000 13.178015 13.154355 6.210209 6.807212 5.782389 1.016531 12.504281 4.824067 4.551581 2.096013 3.360289 4.016959 2.635530 8.217225 11.032472 9.040837 9.008216 10.431344 10.399470 3.697831 4.749225 2.425872 8.670904 8.626172 11.152002 11.106688 6.020797 6.600784 0.000000 13.467007 13.145770 6.211419 7.098105 5.025464 1.016673 12.652389 4.854506 4.070825 2.101912 2.662165 4.544001 3.373123 8.434167 11.198677 9.467443 8.972107 10.806454 10.369882 2.474532 5.509810 3.683361 9.289697 8.396123 11.643813 10.933415 4.986132 5.979137 1.743846 0.000000 1.4723518 0.1211815 0.1120168 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 7606 LenP2D= 24826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.60D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -886.385819716731 -886.385478872028 0.000340844703 -879.709082094133 6.676396777895 -886.289326741505 -6.580244647373 -883.849188684993 2.440138056513 -886.768076057254 -2.918887372261 -886.783771184791 -0.015695127537 -886.796091901945 -0.012320717154 -886.798850094749 -0.002758192804 -886.800750088005 -0.001899993256 -886.800909225015 -0.000159137010 -886.800940558237 -0.000031333222 -886.800945856701 -0.000005298464 -886.800950184818 -0.000004328117 -886.800825421830 0.000124762988 -886.800823126697 0.000002295134 -886.800827008125 -0.000003881429 -886.800827034192 -0.000000026067 -886.800827057663 -0.000000023471 -886.800827256293 -0.000000198630 -886.800827260666 -0.000000004373 -886.800827260978 -0.000000000312 -886.800827261092 -0.000000000115 -886.800827261085 0.000000000007 -886.800827261 24 8.840409047429e+02 -4.624552899353e+03 1.576191707469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97957566e+00 4.95472598e-01 3.47907729e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019674053 0.048926936 -0.000870118 0.021340277 -0.047679899 -0.004797009 -0.014479618 0.008167430 -0.039112599 0.018650119 -0.002902398 0.036859875 -0.000495963 -0.013619668 0.000367120 0.012039178 0.000863303 -0.001777816 -0.001089732 -0.000218053 0.000258751 -0.019814416 -0.015983232 -0.007745778 0.004807146 0.037741525 -0.001938415 -0.033947633 0.002151951 0.004944928 -0.006352595 0.006884555 0.000619401 -0.005236407 -0.005174382 0.000974877 0.004432489 -0.020441436 -0.001819671 0.022198457 -0.000956262 0.007370127 -0.022724457 -0.000570488 0.003402760 0.003096075 0.009888505 0.001637276 0.003722961 -0.010867136 0.001226351 -0.003710831 0.017510587 0.001676275 -0.002938857 -0.017359239 0.000232092 -0.002234823 0.005264599 0.000678856 0.004690774 -0.003500567 -0.001011302 -0.003636556 -0.004704298 0.000253974 -0.003454630 0.003985035 0.001290511 -0.003605465 -0.003537260 0.000386913 0.006966779 0.000977559 -0.001441915 0.006902799 -0.000579437 -0.001493012 -0.000236540 0.002704280 -0.000012330 0.002150272 0.003527216 -0.001153774 -0.003074216 -0.001619633 0.000435175 -0.003638640 0.001119908 0.000558480 0.048926936 0.013158103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -886.868211316715 -886.868289808598 -0.000078491883 -886.868289767430 0.000000041168 -886.868272506688 0.000017260742 -886.868263613937 0.000008892752 -886.868272889081 -0.000009275144 -886.868272978106 -0.000000089025 -886.868273292087 -0.000000313981 -886.868273304517 -0.000000012431 -886.868273304968 -0.000000000451 -886.868273305124 -0.000000000156 -886.868273305158 -0.000000000035 -886.868273305 12 8.827721170102e+02 -4.564109512757e+03 1.547254529181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 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 1.13276 0.85884 0.98963 0.93069 1.20572 1.04734 1.03417 0.37001 0.36913 0.28704 1.13276 0.85884 0.98953 0.93042 1.31335 1.03515 0.93889 0.42854 0.36301 0.23596 1.15984 0.83011 0.89082 0.82071 0.95143 0.86191 1.05951 0.06615 0.27790 0.20439 1.15991 0.83002 0.89573 0.86065 0.91752 0.88526 1.04829 0.06310 0.27828 0.20486 1.15903 0.83137 0.81549 0.75766 1.00375 1.15355 0.99968 0.22914 0.47055 0.24015 1.15904 0.83138 0.81415 0.76202 0.95749 1.16714 1.02636 0.18766 0.49375 0.28803 1.15966 0.83047 0.89334 0.64904 1.00383 0.96220 0.94312 0.17307 0.29006 0.07706 1.17425 0.81406 0.75783 0.34802 0.84423 0.87023 0.90323 0.00323 0.20899 0.08646 1.17446 0.81395 0.77295 0.33006 0.94044 0.76916 0.83915 -0.13661 0.13508 -0.02037 1.17448 0.81407 0.77540 0.31319 0.83269 0.78846 0.92163 -0.07925 0.09238 -0.22232 1.17419 0.81423 0.73225 0.54569 0.89666 0.88225 0.89650 0.19316 0.27310 0.18402 1.17439 0.81405 0.75727 0.53586 0.94010 0.76650 0.90259 0.01077 0.19802 0.13312 1.17430 0.81416 0.74262 0.54990 0.91494 0.83444 0.88915 0.14993 0.24452 0.12628 1.17445 0.81399 0.77617 0.35929 0.86306 0.78267 0.91617 0.00091 0.18231 -0.04764 1.17439 0.81402 0.76866 0.36016 0.77552 0.85773 0.94169 -0.07279 0.18098 -0.17730 1.17439 0.81405 0.75477 0.56129 0.91900 0.76907 0.92181 0.02884 0.22628 0.15813 1.17436 0.81409 0.75223 0.53948 0.92837 0.77432 0.91553 0.03063 0.22070 0.11755 1.17438 0.81407 0.75568 0.55354 0.94275 0.76076 0.91131 0.11200 0.20787 0.11122 1.17439 0.81404 0.75493 0.56239 0.92536 0.76144 0.92614 0.07366 0.21312 0.13629 0.51344 0.26820 0.50903 0.21500 0.51365 0.26277 0.51112 0.23270 0.51155 0.23400 0.50720 0.20838 0.50718 0.21221 0.49447 0.19778 0.48104 0.17940 0.49333 0.18623 0.49386 0.19093 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 O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.225335 -0.226464 -0.122763 -0.143624 -0.660357 -0.687016 0.018151 -0.010528 0.381740 0.589266 -0.592045 -0.232648 -0.440233 0.178610 0.376931 -0.327625 -0.267253 -0.343584 -0.341758 0.218356 0.275968 0.223582 0.256179 0.254452 0.284422 0.280611 0.307746 0.339558 0.320446 0.315211 0.00000 -5.30824242e+00 1.81694644e-01 -4.42599021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.4922 0.4618 -1.1250 13.5469 -106.8593 -111.5450 -95.9552 -2.3185 4.6570 -8.6352 -2.0728 -6.7585 8.8313 -2.3185 4.6570 -8.6352 -749.2391 -13.2948 -29.5774 13.7935 -16.8555 15.3165 -40.6681 2.1850 -10.2391 32.1970 -9886.5754 -259.6057 -752.2973 6.3841 -80.5831 5.7475 155.8833 25.1660 78.1647 -1793.8476 -1717.4119 -164.8201 -68.8785 -0.1367 -27.8951 0 -886.8682733 6.982E-9 1.425E-5 -1.5410595,-5.0247876,6.5658471,-1.7237431,3.4623932,-6.4200875 C01 [X(C12H11N5O2)] -5.3082424 0.1816946 -0.442599 @ 0.000015074 0.000002792 0.000023157 0.000012728 0.000005095 -0.000023132 -0.000032386 0.000007267 -0.000022275 0.000030901 -0.000005720 0.000010757 0.000004345 -0.000012850 -0.000003664 -0.000000973 -0.000000703 -0.000000031 -0.000060785 0.000000683 0.000007581 0.000035228 -0.000003196 0.000005372 -0.000019757 0.000004321 -0.000013296 0.000002908 -0.000002926 0.000002812 0.000004337 -0.000000317 -0.000009330 -0.000008875 -0.000000131 -0.000002783 -0.000003538 0.000000219 0.000003440 -0.000025219 0.000003557 0.000020345 0.000061656 0.000001185 -0.000002383 0.000028332 0.000001487 0.000005935 0.000014876 -0.000000576 -0.000011513 -0.000023269 -0.000000528 0.000006354 -0.000031382 0.000005102 0.000000255 -0.000002274 -0.000007838 -0.000002903 0.000001950 0.000003115 0.000001869 -0.000000618 0.000002391 0.000001328 -0.000005366 0.000004344 0.000003717 -0.000003038 -0.000000299 0.000000463 0.000000202 0.000007321 0.000004985 0.000006040 -0.000001992 -0.000000449 -0.000000156 -0.000003309 0.000000040 -0.000000966 -0.000004222 -0.000001306 0.000000285 -0.000001098 -0.000001335 -0.000000259 -0.000003171 -0.000004013 246.16069999999985 AuxInfo=1/0/N:13,16,17,18,19,12,11,10,14,15,9,8,6,5,4,3,7,1,2/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1,19.1/rA:30O1O1N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s1s2;s3;s5s8;s6;s9s10;s8;s10s12;s4;s7;s14;s14;s15s16;s15s17;s11;s12;s13;s16;s17;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000117661 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H11N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.16069999999985 0 1 AuxInfo=1/0/N:13,16,17,18,19,12,11,10,14,15,9,8,6,5,4,3,7,1,2/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1,19.1/rA:30O1O1N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s1s2;s3;s5s8;s6;s9s10;s8;s10s12;s4;s7;s14;s14;s15s16;s15s17;s11;s12;s13;s16;s17;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5222.inp" -scrdir="/scratch/" chk=000117661-Freq.chk nprocshared=12 mem=21GB #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 000117661 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000099 0.000029 0.103531 0.031652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.777602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.2146248967 212 500 212 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 30 30 30 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 0 246.16069999999985 AuxInfo=1/0/N:13,16,17,18,19,12,11,10,14,15,9,8,6,5,4,3,7,1,2/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1,19.1/rA:30O1O1N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s1s2;s3;s5s8;s6;s9s10;s8;s10s12;s4;s7;s14;s14;s15s16;s15s17;s11;s12;s13;s16;s17;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284687 0.000000 7.301275 6.973652 0.000000 6.395501 6.440231 1.326825 0.000000 9.471889 8.624944 2.707525 4.034111 0.000000 12.779559 12.598516 5.626593 6.384617 4.882235 0.000000 1.295833 1.296377 6.442240 5.703227 8.421594 12.027579 0.000000 8.616489 8.364141 1.392263 2.307649 2.430502 4.237490 7.805903 0.000000 9.667856 9.132910 2.407172 3.610639 1.376725 3.730223 8.740881 1.453203 0.000000 11.414998 11.212309 4.240029 5.025816 3.730643 1.386585 10.646576 2.851134 2.459406 0.000000 11.011340 10.542281 3.710880 4.785362 2.445388 2.437487 10.120447 2.480067 1.417411 1.416362 0.000000 9.161095 9.227704 2.510899 2.809579 3.728292 3.705197 8.511197 1.430673 2.483048 2.450411 2.842200 0.000000 10.546661 10.600794 3.763601 4.197417 4.232619 2.439514 9.899762 2.459214 2.856602 1.442586 2.476500 1.389765 0.000000 5.032972 5.029913 2.309437 1.420326 4.803069 7.762282 4.287727 3.584782 4.714794 6.389666 6.008118 4.228736 5.615344 0.000000 2.376786 2.376877 4.994537 4.231718 7.096862 10.561443 1.471994 6.347047 7.325994 9.182168 8.690150 7.040189 8.428443 2.815735 0.000000 4.178907 4.801395 3.586322 2.401617 6.188287 8.709693 3.769727 4.708896 5.973576 7.377514 7.185124 5.033022 6.405488 1.426323 2.424967 0.000000 4.807535 4.176875 2.806028 2.537316 4.672402 8.425311 3.773102 4.196985 4.990460 7.039688 6.387259 5.168762 6.506551 1.430258 2.431440 2.463412 0.000000 2.776839 3.654674 4.766945 3.708876 7.212851 10.074926 2.490831 5.994305 7.173519 8.728316 8.448553 6.417557 7.796328 2.461299 1.415569 1.402901 2.844269 0.000000 3.656322 2.776703 4.203465 3.792891 5.953206 9.825492 2.492328 5.594788 6.370255 8.439677 7.774468 6.520776 7.876035 2.456139 1.418070 2.833541 1.400694 2.473958 0.000000 11.837549 11.210130 4.585092 5.749950 2.700748 2.684453 10.884357 3.475613 2.179592 2.181281 1.096749 3.938913 3.471204 6.893838 9.485957 8.134601 7.117224 9.351645 8.473934 0.000000 8.561443 8.877036 2.747346 2.496869 4.589994 4.605845 8.039705 2.163065 3.460702 3.455479 3.935905 1.094176 2.170616 3.858712 6.588476 4.384843 5.022132 5.786908 6.281388 5.032654 0.000000 11.081850 11.322434 4.670730 4.885464 5.328651 2.667995 10.535796 3.456249 3.952495 2.198810 3.462860 2.166406 1.096060 6.296400 9.074964 6.905161 7.318866 8.307470 8.652146 4.368391 2.520694 0.000000 4.859845 5.784638 3.876671 2.559656 6.575635 8.456969 4.667719 4.752121 6.134336 7.188935 7.208581 4.756428 6.062738 2.166047 3.429908 1.094301 3.443139 2.180998 3.927345 8.225851 3.926719 6.404725 0.000000 5.783978 4.847401 2.519405 2.793740 3.796110 7.949645 4.663497 3.833313 4.338302 6.582037 5.753742 5.021052 6.264347 2.178642 3.431658 3.447810 1.093139 3.937196 2.174238 6.369900 5.108821 7.181698 4.333476 0.000000 2.431276 3.976870 5.737547 4.588946 8.253238 10.866814 2.689268 6.895897 8.139050 9.548887 9.370262 7.171035 8.522915 3.463129 2.170797 2.187795 3.936645 1.092850 3.453389 10.308468 6.429866 8.932626 2.548799 5.029699 0.000000 3.970930 2.423046 4.911522 4.712674 6.256640 10.466102 2.683557 6.286712 6.875952 9.089875 8.292159 7.338538 8.656864 3.460234 2.168969 3.926307 2.185405 3.450499 1.093397 8.887135 7.202647 9.494892 5.020351 2.539064 4.333550 0.000000 10.308892 9.315277 3.720496 5.046969 1.015463 5.049399 9.211997 3.371900 2.100651 4.096874 2.691853 4.574786 4.868798 5.766878 7.938502 7.166463 5.513527 8.144522 6.725487 2.517524 5.505369 5.949989 7.582946 4.558179 9.199081 6.910034 0.000000 8.541048 7.620734 2.270632 3.540684 1.020699 5.752320 7.458322 2.557077 2.052606 4.511455 3.343601 3.979242 4.761943 4.060175 6.169223 5.477217 3.744343 6.393573 4.978301 3.710957 4.656408 5.842479 5.993993 2.814656 7.458162 5.243706 1.771212 0.000000 13.178015 13.154355 6.210209 6.807212 5.782388 1.016531 12.504281 4.824067 4.551580 2.096013 3.360288 4.016959 2.635530 8.217224 11.032472 9.040837 9.008215 10.431344 10.399469 3.697831 4.749225 2.425872 8.670904 8.626172 11.152001 11.106688 6.020797 6.600784 0.000000 13.467008 13.145771 6.211420 7.098106 5.025464 1.016673 12.652389 4.854507 4.070825 2.101913 2.662166 4.544001 3.373123 8.434167 11.198676 9.467443 8.972106 10.806454 10.369882 2.474533 5.509810 3.683361 9.289697 8.396123 11.643814 10.933415 4.986133 5.979137 1.743846 0.000000 C12H11N5O2 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 0 246.16069999999985 AuxInfo=1/0/N:13,16,17,18,19,12,11,10,14,15,9,8,6,5,4,3,7,1,2/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1,19.1/rA:30O1O1N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;;s1s2;s3;s5s8;s6;s9s10;s8;s10s12;s4;s7;s14;s14;s15s16;s15s17;s11;s12;s13;s16;s17;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4723522 0.1211815 0.1120168 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= 9316 NPrTT= 48637 LenC2= 7606 LenP2D= 24826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.60D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -886.469649273717 -886.514111008676 -0.044461734959 -880.123546972677 6.390564035999 -886.488469324654 -6.364922351977 -885.659456587130 0.829012737524 -886.832103418517 -1.172646831387 -886.826776846068 0.005326572449 -886.865054357446 -0.038277511378 -886.867918669766 -0.002864312321 -886.868030704001 -0.000112034234 -886.868172515718 -0.000141811718 -886.868195964919 -0.000023449200 -886.868208069894 -0.000012104976 -886.868221780349 -0.000013710455 -886.868229630951 -0.000007850602 -886.868266264679 -0.000036633728 -886.868265912465 0.000000352213 -886.868266514223 -0.000000601757 -886.868266580921 -0.000000066698 -886.868266670265 -0.000000089344 -886.868266677918 -0.000000007652 -886.868266679434 -0.000000001516 -886.868266679552 -0.000000000119 -886.868266679586 -0.000000000034 -886.868266679560 0.000000000026 -886.868266680 25 8.827721546131e+02 -4.564109623055e+03 1.547254576866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259883629. IVT= 157606 IEndB= 157606 NGot= 2818572288 MDV= 2563520352 LenX= 2563520352 LenY= 2563474967 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735109. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 6.21D+03 6.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 8.59D+02 6.20D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 5.23D+00 4.31D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 4.39D-03 8.78D-03. 80 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 1.22D-06 1.22D-04. 20 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 1.59D-10 2.83D-06. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 3.76D-14 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 462 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 605.345 2.032 184.146 1.346 -0.952 67.080 1647.427 -12.369 464.492 6.179 -6.415 99.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1572.500S 2017-08-28T19:37:25.000+02:00 -18.77998 -18.77995 -14.19106 -14.04165 -14.04159 -14.02809 -14.02578 -9.98180 -9.97626 -9.96097 -9.94921 -9.93878 -9.92645 -9.92543 -9.92017 -9.91905 -9.91890 -9.91883 -9.91602 -1.08735 -0.93611 -0.93173 -0.87462 -0.86217 -0.80621 -0.77506 -0.74657 -0.70294 -0.69498 -0.68690 -0.64828 -0.60561 -0.58065 -0.56956 -0.55147 -0.51958 -0.51523 -0.50915 -0.48496 -0.47760 -0.46536 -0.44901 -0.44129 -0.43152 -0.41205 -0.40696 -0.40386 -0.39712 -0.39114 -0.38958 -0.38356 -0.36399 -0.36195 -0.33640 -0.33139 -0.32041 -0.31583 -0.30952 -0.27435 -0.25130 -0.24371 -0.24166 -0.23886 -0.21920 -0.20517 -0.18557 -0.18389 -0.13020 -0.10017 -0.05052 -0.03813 -0.02095 0.00094 0.03318 0.04880 0.07172 0.07822 0.08584 0.09636 0.10123 0.10728 0.11967 0.13760 0.14242 0.15336 0.15577 0.15952 0.16642 0.17851 0.18595 0.18784 0.19405 0.20271 0.20857 0.22433 0.23610 0.24491 0.25952 0.26059 0.26616 0.27973 0.28825 0.29681 0.31566 0.31651 0.31837 0.32241 0.32390 0.33081 0.33757 0.34383 0.34797 0.35074 0.35634 0.36857 0.37315 0.37605 0.38625 0.39127 0.39318 0.39539 0.39977 0.40545 0.40671 0.41282 0.41767 0.42867 0.43587 0.43805 0.45491 0.46351 0.46930 0.47388 0.48700 0.49555 0.50463 0.52991 0.54062 0.55213 0.56895 0.59725 0.60028 0.60886 0.61148 0.62537 0.63498 0.63701 0.64097 0.64378 0.65666 0.67082 0.68824 0.69493 0.70059 0.71694 0.75004 0.76359 0.76429 0.79072 0.82825 0.84065 0.87531 0.88532 0.89762 0.90579 0.91907 0.92687 0.94679 0.96107 0.98565 0.99977 1.01611 1.02831 1.04784 1.06186 1.09369 1.09522 1.12760 1.18990 1.20147 1.21921 1.25085 1.27562 1.32502 1.34293 1.38148 1.42268 1.45428 1.46384 1.52290 1.55241 1.57930 1.75773 22.24874 22.26096 22.52994 22.54276 22.55982 22.56546 22.61302 22.64615 22.68854 22.69926 22.75433 22.75929 31.36332 31.45387 31.48290 31.50684 31.60142 41.46664 41.57244 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 O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.225345 -0.226476 -0.122731 -0.143605 -0.660307 -0.687029 0.018154 -0.010557 0.381716 0.589279 -0.592115 -0.232632 -0.440239 0.178548 0.376912 -0.327586 -0.267196 -0.343571 -0.341740 0.218380 0.275951 0.223590 0.256173 0.254449 0.284406 0.280617 0.307743 0.339559 0.320442 0.315209 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 O N N N N N C C C C C C C C C C C C -0.225345 -0.226476 -0.122731 -0.143605 -0.013005 -0.051378 0.018154 -0.010557 0.381716 0.589279 -0.373734 0.043319 -0.216649 0.178548 0.376912 -0.071414 -0.012747 -0.059165 -0.061123 0.00000 -5.31163095e+00 4.37157517e-01 8.75374694e-03 6.05344944e+02 2.03215352e+00 1.84145828e+02 1.34579445e+00 -9.51852779e-01 6.70803784e+01 -6.4229 -4.6471 -0.0011 -0.0008 -0.0004 2.9196 8.3062 33.6915 52.6745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1029 33.6910 52.6692 71.4046 83.7350 154.0465 163.4145 194.7997 205.5177 232.6568 269.2399 315.9575 317.6818 359.1168 386.8008 415.6569 421.7408 431.9685 441.0564 457.6708 473.5605 498.7161 512.3164 516.2230 537.3338 579.3169 625.3684 638.1784 649.8627 654.0736 665.4333 735.9554 738.2512 752.8569 764.6695 808.7044 812.9584 841.7038 842.6202 873.1780 896.4685 943.8976 976.8316 989.6610 992.0327 997.9570 1014.2030 1078.9787 1092.1786 1099.4270 1122.0542 1148.4135 1184.1997 1213.2754 1244.6516 1268.3474 1274.6295 1290.1402 1321.4302 1347.3687 1358.8962 1398.8848 1430.7186 1432.5811 1463.6411 1500.7460 1511.0538 1554.9766 1574.6579 1594.0078 1603.9070 1640.4626 1649.5080 3124.6567 3133.1373 3161.0912 3165.5760 3169.0967 3184.1034 3187.9057 3511.6003 3555.5931 3683.5052 3695.5634 4.8256 7.2899 6.4130 7.5641 5.5874 6.9800 7.0621 7.6003 4.1377 7.6150 5.2944 3.2086 6.0535 3.2239 6.9588 2.8993 1.1677 1.1635 4.2371 1.4808 1.9692 5.6833 6.2091 3.3768 6.4975 5.2953 7.1670 2.0653 1.5314 7.3798 4.4962 6.0134 3.1785 2.7757 8.2361 1.6260 6.2713 1.3040 2.0835 1.7245 6.5131 2.5861 1.3328 2.6602 1.3434 1.3609 1.5320 1.3774 3.2639 1.2993 1.7268 1.3415 2.2723 5.2105 2.1683 2.7246 1.5324 1.6523 8.9162 7.5155 3.0200 7.0161 5.7089 5.0353 2.5594 3.7442 3.7618 4.7709 7.1801 1.9397 3.0024 4.5503 1.2647 1.0913 1.0892 1.0892 1.0873 1.0952 1.0960 1.0965 1.0466 1.0453 1.1018 1.1040 0.0001 0.0049 0.0105 0.0227 0.0231 0.0976 0.1111 0.1699 0.1030 0.2429 0.2261 0.1887 0.3600 0.2450 0.6134 0.2951 0.1224 0.1279 0.4856 0.1827 0.2602 0.8328 0.9602 0.5302 1.1053 1.0471 1.6514 0.4956 0.3810 1.8602 1.1730 1.9190 1.0207 0.9269 2.8374 0.6265 2.4420 0.5443 0.8716 0.7747 3.0839 1.3575 0.7493 1.5351 0.7790 0.7985 0.9284 0.9448 2.2939 0.9253 1.2809 1.0424 1.8775 4.5191 1.9790 2.5824 1.4669 1.6203 9.1732 8.0386 3.2857 8.0893 6.8852 6.0886 3.2304 4.9685 5.0606 6.7967 10.4895 2.9038 4.5507 7.2148 2.0275 6.2775 6.2998 6.4128 6.4196 6.4803 6.5468 6.5656 7.6041 7.7856 8.8076 8.8834 0.0189 0.1415 0.0525 0.0010 5.3085 2.0114 2.8658 0.2607 8.1350 1.4660 7.3660 2.3663 2.7979 1.3428 3.9783 2.4703 94.8870 91.6877 20.6586 168.7747 97.8008 4.3335 1.0696 9.0246 10.0660 14.3826 0.2275 12.4007 76.5895 4.9437 43.1300 2.7828 1.8201 0.8520 6.2775 20.3609 32.4104 11.0643 81.6368 74.8603 7.8181 3.8471 0.4299 3.7841 0.7138 0.0718 11.6141 11.9546 65.1565 30.6375 284.2632 149.3099 92.6342 1550.3444 23.8440 113.7835 95.2472 8.4544 925.0481 109.7321 54.4887 37.7404 3.9159 20.2582 6.8759 21.7840 11.4421 132.2451 28.6381 364.0652 135.8373 463.2535 451.9443 31.3024 19.9336 2.5582 2.4422 12.0619 1.9529 0.4045 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