Gaussian 09 GINC-KIMIK2066 CBGUSER 000113820 EM64L-G09RevD.01 8-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 212.16259999999988 0 1 AuxInfo=1/0/N:13,10,11,15,16,6,7,14,5,9,17,4,8,12,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3;s5;s6;s7;s1s2s9;s10s11;s8;s14;s15;s3s16;s5;s6;s7;s9;s2;s10;s11;s14;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20749.inp" -scrdir="/scratch/" chk=000113820.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 000113820 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 13 14 14 15 15 16 16 17 12 8 12 22 8 17 5 6 7 9 18 10 19 11 20 14 12 21 13 23 13 24 26 15 25 16 27 17 28 29 1.2255 1.4166 1.3888 1.0172 1.3441 1.352 1.4545 1.3949 1.3949 1.3523 1.0879 1.395 1.0861 1.3949 1.0873 1.3781 1.495 1.0843 1.3947 1.0862 1.395 1.086 1.0862 1.3904 1.0766 1.3906 1.0861 1.3854 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 8 5 5 6 4 4 9 4 4 10 4 4 11 2 2 3 5 5 12 6 6 13 7 7 13 1 1 2 10 10 11 8 8 15 14 14 16 15 15 17 3 3 16 2 2 2 3 4 4 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 12 22 22 17 6 7 7 9 18 18 10 19 19 11 20 20 3 14 14 12 21 21 13 23 23 13 24 24 2 9 9 11 26 26 15 25 25 16 27 27 17 28 28 16 29 29 127.342 113.6863 118.9717 115.7442 119.9968 120.0069 119.9963 125.2311 115.3524 119.4132 120.0041 122.6384 117.3448 120.0003 121.0606 118.939 117.8897 116.8411 125.2692 120.7417 122.1881 117.0551 119.9974 120.045 119.957 119.9967 120.0181 119.9852 127.7126 121.3253 110.9621 120.0052 120.001 119.9937 117.3009 127.4095 115.2896 119.7299 120.2484 120.0218 117.9093 121.0047 121.086 124.0465 115.1707 120.7828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 22 22 8 8 22 22 17 17 8 8 6 6 7 7 5 5 7 7 5 5 6 6 4 4 18 18 4 4 19 19 4 4 20 20 2 2 3 3 5 5 21 21 6 6 23 23 7 7 24 24 8 8 25 25 14 14 27 27 15 15 28 28 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 12 12 12 12 8 8 17 17 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 3 14 3 14 1 9 1 9 2 14 16 29 9 18 9 18 10 19 10 19 11 20 11 20 12 21 12 21 13 23 13 23 13 24 13 24 15 25 15 25 1 2 1 2 11 26 11 26 10 26 10 26 16 27 16 27 17 28 17 28 3 29 3 29 -179.9967 -0.0338 -0.0212 179.9417 -0.0157 179.9118 -179.9901 -0.0626 179.9547 -0.0048 0.0001 179.9978 -19.9952 160.6664 160.0007 -19.3377 -179.9857 -1.318 0.0184 178.6861 179.9954 -0.0868 -0.0087 179.9091 -179.5527 -1.0096 -0.2391 178.304 -0.0159 179.6913 -178.7528 0.9544 -0.0036 -179.9947 -179.9231 0.0857 -179.9551 0.0328 0.0048 179.9927 -0.7329 179.3342 -179.3484 0.7187 0.0036 179.9339 -179.7039 0.2265 0.0061 -179.9242 179.9973 0.0669 0.0 179.995 -179.9893 0.0056 -0.0042 179.9966 -179.9991 0.0017 0.0042 -179.9934 -179.9965 0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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= 8001 NPrTT= 41434 LenC2= 6703 LenP2D= 22094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.60D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00833 0.01474 0.01665 0.01816 0.01840 0.01909 0.02064 0.02077 0.02100 0.02153 0.02156 0.02157 0.02157 0.02157 0.02158 0.02171 0.02214 0.02236 0.02247 0.02294 0.02297 0.02304 0.02390 0.02708 0.04796 0.13156 0.15874 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16027 0.16052 0.16122 0.21739 0.21978 0.22003 0.22011 0.22101 0.22473 0.22954 0.23544 0.23699 0.25009 0.25185 0.25359 0.32654 0.34969 0.35113 0.35198 0.35257 0.35264 0.35274 0.35294 0.35398 0.35493 0.35538 0.35920 0.37562 0.38064 0.42182 0.42587 0.43232 0.44213 0.44810 0.45134 0.46230 0.46480 0.46538 0.47355 0.47901 0.49545 0.52754 0.52837 0.54739 0.55595 0.83922 RFO step: Lambda=-4.67836287D-08. 1 2 0.00019936 0.00000003 0.00000030 0.00000030 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 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 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 2.40509 2.66696 2.65148 1.93733 2.58966 2.57176 2.77516 2.69532 2.69301 2.58432 2.07948 2.66030 2.07057 2.66498 2.07272 2.68607 2.81062 2.07497 2.67835 2.07051 2.67192 2.06993 2.07029 2.66425 2.06158 2.67502 2.06962 2.67084 2.06713 2.07073 2.24807 1.96006 2.07506 2.05638 2.15298 2.06685 2.06336 2.23080 2.03707 2.01531 2.10676 2.09451 2.08192 2.11353 2.07683 2.09283 1.96363 2.16660 2.15295 2.09755 2.12391 2.06173 2.10066 2.09155 2.09098 2.09378 2.09322 2.09619 2.14550 2.15644 1.98125 2.08830 2.09634 2.09855 2.05008 2.08743 2.14568 2.09578 2.08570 2.10170 2.06053 2.12156 2.10109 2.15064 2.01914 2.11340 -3.13809 0.00385 0.00193 -3.13932 0.00107 -3.14020 -3.13886 0.00306 -3.14154 -0.00029 0.00021 -3.14133 0.00499 -3.13648 -3.13750 0.00422 3.14059 -0.00015 -0.00011 -3.14085 -3.14075 0.00056 0.00000 3.14131 -3.14013 0.00108 0.00134 -3.14064 0.00012 -3.14134 3.14087 -0.00059 0.00011 3.14152 -3.14120 0.00022 3.14127 -0.00035 0.00005 -3.14157 0.00434 -3.13758 -3.13689 0.00438 -0.00002 -3.14148 3.14144 -0.00002 -0.00010 3.14137 -3.14151 -0.00005 0.00025 -3.14123 -3.14131 0.00040 -0.00032 3.14136 3.14116 -0.00035 0.00008 -3.14157 3.14159 -0.00006 -0.00009 -0.00001 0.00008 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00004 0.00000 -0.00005 0.00002 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00004 0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00012 -0.00009 0.00011 -0.00010 0.00001 0.00000 0.00000 0.00001 -0.00031 -0.00032 -0.00026 -0.00028 0.00002 0.00000 -0.00003 -0.00005 0.00000 -0.00003 0.00005 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00014 0.00006 -0.00015 0.00006 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00005 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00009 -0.00002 0.00015 -0.00001 -0.00004 0.00004 -0.00006 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00012 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00002 0.00000 -0.00006 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00012 -0.00002 0.00000 0.00002 -0.00006 -0.00001 0.00007 -0.00002 -0.00008 0.00009 -0.00002 0.00000 0.00001 0.00013 -0.00002 -0.00010 -0.00003 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00010 0.00001 0.00000 -0.00001 -0.00001 -0.00012 0.00014 0.00007 -0.00004 -0.00003 -0.00002 -0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00008 -0.00012 -0.00001 -0.00006 -0.00002 0.00001 -0.00008 -0.00006 -0.00001 0.00003 -0.00001 -0.00005 0.00024 0.00057 0.00008 0.00041 -0.00006 -0.00008 0.00011 0.00008 -0.00001 0.00013 -0.00016 -0.00003 0.00024 0.00006 -0.00008 -0.00026 -0.00004 0.00000 -0.00001 0.00003 0.00014 0.00006 0.00001 -0.00007 0.00001 -0.00001 -0.00004 -0.00006 -0.00009 -0.00012 0.00008 0.00006 0.00002 0.00005 -0.00002 0.00001 -0.00007 -0.00010 0.00001 -0.00002 0.00002 0.00000 0.00004 0.00003 0.00000 0.00003 0.00002 0.00004 0.00000 0.00004 -0.00003 0.00001 -0.00014 -0.00002 0.00019 -0.00001 -0.00009 0.00005 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00016 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00004 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00015 -0.00001 -0.00001 0.00002 -0.00008 -0.00002 0.00010 -0.00002 -0.00009 0.00011 -0.00002 0.00001 0.00001 0.00012 -0.00002 -0.00010 -0.00005 0.00002 0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00013 -0.00012 0.00000 0.00001 -0.00001 -0.00002 -0.00009 0.00011 0.00007 -0.00006 -0.00001 -0.00002 -0.00002 0.00004 -0.00007 0.00000 0.00007 -0.00009 -0.00013 -0.00002 -0.00005 0.00011 -0.00008 0.00003 -0.00016 0.00000 0.00003 -0.00001 -0.00005 -0.00007 0.00025 -0.00018 0.00013 -0.00004 -0.00008 0.00008 0.00003 0.00000 0.00009 -0.00011 -0.00002 0.00021 0.00004 -0.00010 -0.00027 -0.00003 -0.00002 0.00001 0.00003 0.00010 0.00003 0.00000 -0.00007 0.00000 -0.00001 -0.00004 -0.00005 -0.00024 -0.00005 -0.00007 0.00012 0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00005 0.00002 0.00003 0.00002 0.00000 0.00004 0.00002 0.00000 0.00002 0.00002 0.00004 -0.00001 0.00003 -0.00003 0.00001 2.40495 2.66694 2.65167 1.93732 2.58957 2.57182 2.77516 2.69532 2.69303 2.58432 2.07948 2.66030 2.07058 2.66500 2.07272 2.68623 2.81067 2.07495 2.67836 2.07051 2.67192 2.06993 2.07029 2.66421 2.06158 2.67506 2.06963 2.67080 2.06713 2.07073 2.24807 1.96010 2.07502 2.05653 2.15297 2.06684 2.06338 2.23073 2.03704 2.01541 2.10674 2.09442 2.08202 2.11351 2.07684 2.09284 1.96376 2.16658 2.15284 2.09749 2.12393 2.06176 2.10067 2.09151 2.09101 2.09378 2.09321 2.09620 2.14549 2.15657 1.98113 2.08830 2.09635 2.09854 2.05005 2.08734 2.14579 2.09585 2.08564 2.10169 2.06051 2.12155 2.10113 2.15058 2.01914 2.11347 -3.13818 0.00372 0.00191 -3.13937 0.00117 -3.14028 -3.13883 0.00290 -3.14154 -0.00025 0.00020 -3.14137 0.00492 -3.13623 -3.13768 0.00435 3.14055 -0.00024 -0.00003 -3.14082 -3.14075 0.00066 -0.00012 3.14129 -3.13991 0.00112 0.00124 -3.14091 0.00009 -3.14136 3.14088 -0.00056 0.00021 3.14156 -3.14120 0.00015 3.14127 -0.00037 0.00002 3.14157 0.00410 -3.13764 -3.13695 0.00449 0.00000 -3.14147 3.14145 -0.00002 -0.00015 3.14132 -3.14149 -0.00002 0.00027 -3.14122 -3.14127 0.00041 -0.00032 3.14139 3.14118 -0.00031 0.00008 -3.14154 3.14156 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000014 0.000630 0.000199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.316360e-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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 13 14 14 15 15 16 16 17 12 8 12 22 8 17 5 6 7 9 18 10 19 11 20 14 12 21 13 23 13 24 26 15 25 16 27 17 28 29 1.2727 1.4113 1.4031 1.0252 1.3704 1.3609 1.4686 1.4263 1.4251 1.3676 1.1004 1.4078 1.0957 1.4102 1.0968 1.4214 1.4873 1.098 1.4173 1.0957 1.4139 1.0954 1.0956 1.4099 1.0909 1.4156 1.0952 1.4133 1.0939 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 12 8 5 5 6 4 4 9 4 4 10 4 4 11 2 2 3 5 5 12 6 6 13 7 7 13 1 1 2 10 10 11 8 8 15 14 14 16 15 15 17 3 3 16 2 2 2 3 4 4 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 12 22 22 17 6 7 7 9 18 18 10 19 19 11 20 20 3 14 14 12 21 21 13 23 23 13 24 24 2 9 9 11 26 26 15 25 25 16 27 27 17 28 28 16 29 29 128.8048 112.303 118.8921 117.8222 123.3565 118.4219 118.2216 127.8157 116.7154 115.469 120.7083 120.0066 119.2851 121.0963 118.9934 119.9103 112.5079 124.1372 123.3549 120.1805 121.6912 118.1283 120.3587 119.8373 119.8041 119.9646 119.9327 120.1027 122.928 123.5548 113.5172 119.6506 120.1112 120.2382 117.4609 119.601 122.9381 120.0794 119.5019 120.4186 118.0598 121.5566 120.3836 123.2229 115.6881 121.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 22 22 8 8 22 22 17 17 8 8 6 6 7 7 5 5 7 7 5 5 6 6 4 4 18 18 4 4 19 19 4 4 20 20 2 2 3 3 5 5 21 21 6 6 23 23 7 7 24 24 8 8 25 25 14 14 27 27 15 15 28 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 8 8 8 8 12 12 12 12 8 8 17 17 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 3 14 3 14 1 9 1 9 2 14 16 29 9 18 9 18 10 19 10 19 11 20 11 20 12 21 12 21 13 23 13 23 13 24 13 24 15 25 15 25 1 2 1 2 11 26 11 26 10 26 10 26 16 27 16 27 17 28 17 28 3 29 3 -179.7992 0.2205 0.1105 -179.8698 0.0612 -179.92 -179.8435 0.1754 -179.9968 -0.0164 0.0122 -179.9847 0.2857 -179.7068 -179.7657 0.2418 179.9423 -0.0088 -0.0064 -179.9575 -179.9515 0.0323 -0.0002 179.9836 -179.9161 0.0621 0.0765 -179.9452 0.0071 -179.9855 179.9586 -0.034 0.0062 179.9961 -179.9775 0.0125 179.9813 -0.0203 0.0031 180.0015 0.2487 -179.7703 -179.7303 0.2507 -0.0011 -179.9937 179.9915 -0.0011 -0.0055 179.9871 -179.9954 -0.0028 0.0145 -179.979 -179.9838 0.0227 -0.0183 179.9868 179.9751 -0.0198 0.0048 -179.9985 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:13,10,11,15,16,6,7,14,5,9,17,4,8,12,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3;s5;s6;s7;s1s2s9;s10s11;s8;s14;s15;s3s16;s5;s6;s7;s9;s2;s10;s11;s14;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347854 0.000000 4.323906 2.365257 0.000000 4.279604 4.868502 7.181963 0.000000 2.825758 3.639483 6.001198 1.454522 0.000000 5.145121 5.158064 7.304542 1.394864 2.467781 0.000000 5.097581 6.061952 8.405551 1.394911 2.467947 2.415972 0.000000 3.001718 1.416580 1.344061 6.244929 4.950790 6.571273 7.391352 0.000000 2.375249 2.376818 4.709391 2.492702 1.352264 2.961089 3.712772 3.755832 0.000000 6.503860 6.523377 8.614258 2.416100 3.746973 1.394950 2.789804 7.937104 4.346739 0.000000 6.466219 7.259102 9.565583 2.416020 3.746979 2.789705 1.394863 8.628225 4.889759 2.415990 0.000000 1.225453 1.388753 3.686749 3.853716 2.475991 4.445025 4.922169 2.514344 1.495023 5.834590 6.205696 0.000000 7.068844 7.456323 9.657870 2.789753 4.244275 2.415858 2.416047 8.867208 5.144279 1.394678 1.394994 6.589155 0.000000 2.774957 2.380948 2.417618 6.730181 5.319585 7.288209 7.726202 1.378139 4.350104 8.679857 9.050651 2.883947 9.472889 0.000000 4.091809 3.646767 2.795364 8.120364 6.706607 8.662885 9.102667 2.364359 5.733152 10.053332 10.434574 4.273746 10.862046 1.390391 0.000000 5.169768 4.128655 2.417560 8.909528 7.559635 9.279367 9.994691 2.712170 6.437454 10.646514 11.275333 5.083717 11.569711 2.405140 1.390618 0.000000 5.207789 3.581724 1.352009 8.447395 7.205281 8.630190 9.633415 2.283206 5.957814 9.952221 10.833602 4.794879 10.976644 2.728649 2.378380 1.385400 0.000000 2.515840 4.020515 6.356898 2.157336 1.087854 3.394012 2.652939 5.168301 2.111146 4.557286 4.035699 2.672101 4.811643 5.251879 6.598094 7.608751 7.451194 0.000000 5.020960 4.592569 6.577008 2.181590 2.729832 1.086081 3.417130 5.980526 2.713909 2.125393 3.874804 4.133454 3.381338 6.839060 8.176253 8.666673 7.914893 3.767236 0.000000 4.902974 6.240155 8.591512 2.166386 2.703322 3.408409 1.087349 7.475359 4.019405 3.877018 2.143775 4.981463 3.394198 7.623441 8.962927 9.963026 9.745003 2.449616 4.332175 0.000000 3.307876 2.507044 4.593988 2.782177 2.136912 2.730379 4.121915 3.912982 1.084276 4.052124 5.094492 2.210289 5.066318 4.795713 6.125919 6.619539 5.922213 3.090348 2.163056 4.645203 0.000000 3.221756 1.017198 2.467292 4.830147 3.820411 4.850975 6.117644 2.049177 2.468754 6.150569 7.191773 2.081304 7.205695 3.265083 4.409972 4.639709 3.810553 4.437571 4.137974 6.458921 2.140476 0.000000 7.271143 7.003049 8.934478 3.400677 4.620446 2.154730 3.875966 8.395543 5.010284 1.086170 3.400005 6.487282 2.153551 9.255192 10.601414 11.082556 10.281881 5.506840 2.437833 4.963165 4.518941 6.497438 0.000000 7.210851 8.189190 10.514858 3.400308 4.620132 3.875728 2.154245 9.530488 5.832270 3.400012 1.086023 7.072686 2.154013 9.866011 11.236834 12.137495 11.759077 4.728040 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73990 -14.04104 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1.411295 1.370390 6.327495 4.984784 6.776623 7.468138 0.000000 2.434032 2.417896 4.683106 2.547465 1.367562 3.093279 3.789205 3.790693 0.000000 6.673966 6.765594 8.801244 2.463108 3.828486 1.407770 2.819465 8.176844 4.497788 0.000000 6.510879 7.420148 9.684101 2.468922 3.792350 2.828340 1.410245 8.762174 5.006483 2.447599 0.000000 1.272721 1.403103 3.673155 3.882840 2.475363 4.575830 4.944631 2.538169 1.487316 5.976643 6.267647 0.000000 7.188296 7.681945 9.838862 2.852470 4.320037 2.451017 2.445360 9.078279 5.296405 1.417324 1.413917 6.707404 0.000000 2.915335 2.502723 2.457713 6.959253 5.519061 7.637223 7.924382 1.421408 4.547821 9.043865 9.291266 3.089358 9.794646 0.000000 4.288065 3.748605 2.827027 8.365807 6.928455 9.010766 9.331614 2.419989 5.931397 10.418519 10.700717 4.489266 11.196665 1.409859 0.000000 5.323555 4.181339 2.440770 9.086205 7.710203 9.545844 10.177792 2.775047 6.560270 10.942248 11.501118 5.235908 11.852334 2.447864 1.415559 0.000000 5.279087 3.573269 1.360919 8.528028 7.253341 8.795487 9.737777 2.339008 5.983079 10.160169 10.989443 4.854738 11.184132 2.787142 2.425606 1.413347 0.000000 2.481306 3.984198 6.277243 2.195573 1.100414 3.503748 2.655336 5.112165 2.091747 4.658609 4.064169 2.604921 4.888089 5.359635 6.753041 7.703593 7.445907 0.000000 5.230604 4.800834 6.703413 2.190435 2.795574 1.095698 3.445664 6.199577 2.819437 2.165966 3.923963 4.272917 3.438379 7.210020 8.533790 8.927979 8.064242 3.877684 0.000000 4.821908 6.266282 8.578327 2.179257 2.676387 3.440118 1.096834 7.464102 4.043237 3.916296 2.175878 4.932778 3.439055 7.723851 9.108909 10.076938 9.787477 2.373378 4.353095 0.000000 3.384144 2.584519 4.582491 2.853752 2.157222 2.858166 4.250768 3.986433 1.098025 4.228885 5.275239 2.226571 5.270645 5.011306 6.320161 6.730013 5.937713 3.092105 2.216522 4.734337 0.000000 3.251774 1.025190 2.346542 4.979171 3.900605 5.100232 6.300109 2.034930 2.535145 6.455072 7.443329 2.099932 7.514063 3.356380 4.453356 4.608368 3.706665 4.446112 4.362344 6.571345 2.244947 0.000000 7.482735 7.286085 9.167322 3.453605 4.716586 2.171902 3.915132 8.687540 5.177726 1.095668 3.439955 6.663274 2.180138 9.668382 11.008832 11.415595 10.526317 5.629445 2.488880 5.011963 4.701982 6.836486 0.000000 7.217772 8.336716 10.626634 3.458072 4.660267 3.923695 2.174898 9.642996 5.945271 3.442232 1.095358 7.117516 2.180028 10.071049 11.474050 12.347581 11.909524 4.736643 5.019321 2.503740 6.302920 8.429795 4.347522 0.000000 2.211517 2.761015 3.427249 6.507261 5.039426 7.359184 7.324302 2.177723 4.293734 8.746898 8.721253 2.813431 9.359408 1.090939 2.202373 3.455361 3.876685 4.687585 7.083917 7.000562 4.972499 3.755681 9.470772 9.423165 0.000000 8.282108 8.747597 10.875728 3.948018 5.415524 3.442416 3.439496 10.149021 6.375880 2.183348 2.181640 7.797320 1.095552 10.885719 12.286234 12.924022 12.226791 5.962496 4.339412 4.345776 6.295435 8.539919 2.511528 2.515012 10.454915 0.000000 4.753426 4.659239 3.922221 9.010426 7.548304 9.770710 9.865535 3.418776 6.677574 11.173574 11.260016 5.197468 11.861104 2.169774 1.095196 2.184754 3.427254 7.230040 9.375536 9.532356 7.180614 5.446915 11.825837 11.964908 2.542649 12.956075 0.000000 6.357218 5.272860 3.419290 10.178779 8.797972 10.635437 11.261017 3.868331 7.654111 12.030012 12.589813 6.322789 12.946091 3.448585 2.195702 1.093877 2.181292 8.766231 10.004025 11.138897 7.812659 5.666109 12.489684 13.428578 4.380542 14.017321 2.542573 0.000000 6.287781 4.397710 2.084633 9.269737 8.068639 9.401770 10.537147 3.311461 6.750932 10.727511 11.738637 5.749551 11.829435 3.882194 3.432446 2.190369 1.095783 8.354399 8.586853 10.662659 6.559048 4.319627 10.998283 12.695985 4.970937 12.844125 4.355126 2.532449 0.000000 2.0399464 0.1443391 0.1348018 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= 186 186 186 186 186 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 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= 8001 NPrTT= 41434 LenC2= 6647 LenP2D= 21808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.95D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.164546781016 -724.126977590093 0.037569190923 -724.348234387396 -0.221256797303 -724.401843781337 -0.053609393942 -724.447998659376 -0.046154878039 -724.450089909298 -0.002091249922 -724.450287302261 -0.000197392963 -724.450346115015 -0.000058812754 -724.450351549239 -0.000005434224 -724.450430154763 -0.000078605524 -724.450430028527 0.000000126236 -724.450430358258 -0.000000329730 -724.450430394442 -0.000000036184 -724.450430409828 -0.000000015385 -724.450430411363 -0.000000001535 -724.450430411421 -0.000000000059 -724.450430411408 0.000000000013 -724.450430411 17 7.219353811224e+02 -3.713485648378e+03 1.253707476594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.51034881e-01 -4.23940049e-01 5.71734883e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016305635 0.058819053 -0.006853881 0.019807884 -0.012761061 0.001771001 -0.005001031 -0.010660391 0.001241303 0.021227926 0.001585352 -0.001332781 -0.004565062 0.003958336 0.000885174 -0.008944157 -0.019684522 -0.002898035 -0.009114877 0.012321398 0.001287884 -0.040243172 0.000648754 -0.000262126 0.012997199 0.003469364 -0.000882336 0.001362534 -0.010415812 -0.001956359 -0.006927125 0.008246597 0.003178745 -0.035065812 -0.052416560 0.005440124 -0.014512928 -0.003147392 0.001302676 0.028699047 0.035290779 -0.004158673 0.007411124 0.010724171 -0.001257840 0.017049524 0.003917949 -0.000386986 0.003226358 -0.021772182 0.002638394 0.006978925 0.006945374 0.000848801 0.007220160 -0.000375568 -0.001621607 0.004131318 0.005264570 0.000577038 -0.003438180 -0.008783694 0.001446149 -0.003236773 -0.004648021 0.000627011 -0.001469353 -0.006154813 -0.001481790 -0.004683020 0.004188474 0.001515153 -0.015659965 -0.001141412 0.000030912 -0.006318593 -0.001883891 0.000056991 0.001434114 0.006060335 -0.000730656 0.006920339 -0.001302570 0.000196984 0.004407960 -0.006292619 0.000778729 0.058819053 0.013495820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.470029684694 -724.470084157416 -0.000054472722 -724.470082367929 0.000001789487 -724.470135938733 -0.000053570804 -724.470136040946 -0.000000102213 -724.470136034988 0.000000005958 -724.470136124863 -0.000000089875 -724.470136132047 -0.000000007184 -724.470136132695 -0.000000000648 -724.470136132812 -0.000000000116 -724.470136132812 0.000000000000 -724.470136133 11 7.208443315668e+02 -3.678218684194e+03 1.236743766926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.738672 -14.044489 -14.004103 -10.011482 -9.985450 -9.941983 -9.930967 -9.925626 -9.925615 -9.920576 -9.920100 -9.919901 -9.919644 -9.918960 -9.918464 -9.915705 -9.912471 -0.952685 -0.894475 -0.838236 -0.792671 -0.736957 -0.733239 -0.701048 -0.688105 -0.674930 -0.615507 -0.585343 -0.571342 -0.557939 -0.536383 -0.513522 -0.490877 -0.475307 -0.458079 -0.442865 -0.428012 -0.418143 -0.414165 -0.397056 -0.395845 -0.385710 -0.380797 -0.368296 -0.355496 -0.355204 -0.343080 -0.339691 -0.335163 -0.318293 -0.308379 -0.287679 -0.272676 -0.257342 -0.239619 -0.218911 -0.217184 -0.210618 -0.206955 -0.102900 -0.061139 -0.050311 -0.046298 -0.014713 0.036139 0.056771 0.083089 0.089675 0.098445 0.105385 0.111341 0.117827 0.124457 0.125470 0.130512 0.131078 0.152138 0.158435 0.166184 0.182533 0.189792 0.196618 0.202812 0.212202 0.222582 0.233198 0.237279 0.250572 0.251269 0.260330 0.266162 0.272496 0.278417 0.282228 0.284470 0.302619 0.303873 0.313755 0.318186 0.327507 0.328174 0.334417 0.344953 0.345658 0.354604 0.356667 0.357538 0.369455 0.373651 0.381214 0.384358 0.388629 0.400913 0.401660 0.410466 0.413231 0.417107 0.426425 0.427811 0.431085 0.443897 0.456252 0.463405 0.478908 0.483107 0.483455 0.512856 0.546111 0.547359 0.575533 0.575949 0.595824 0.597825 0.599750 0.608182 0.627925 0.633838 0.640423 0.655298 0.665452 0.692248 0.717894 0.732847 0.764835 0.778873 0.787373 0.849135 0.859744 0.862466 0.891076 0.896994 0.898102 0.905273 0.929546 0.944754 0.965017 0.971176 0.996497 1.015798 1.029972 1.052498 1.097883 1.114825 1.132671 1.143450 1.178356 1.208327 1.236607 1.278688 1.288845 1.342240 1.350650 1.406020 1.443180 1.470985 1.511940 1.712667 22.259886 22.340338 22.443450 22.485511 22.504763 22.541262 22.544276 22.590585 22.621856 22.647198 22.677391 22.725771 22.740065 22.768253 31.477056 31.549727 41.558338 29.117517 22.043721 22.046085 15.957749 15.956900 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|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 1.13251 0.85921 0.97155 0.86285 1.31384 1.03031 1.03547 0.45465 0.22287 0.39248 1.15917 0.83104 0.82860 0.74398 0.97022 0.99816 1.14915 0.11405 0.14886 0.47211 1.15972 0.83038 0.88365 0.73999 0.98063 1.09598 0.85918 0.00875 0.23077 0.30216 1.17438 0.81395 0.75866 0.41485 0.91118 0.91802 0.77204 -0.13009 -0.31942 0.21333 1.17444 0.81391 0.76191 0.55007 0.92029 0.96325 0.70618 -0.03621 0.15567 0.21189 1.17439 0.81402 0.75274 0.55757 0.93247 0.92322 0.75342 0.11128 0.11007 0.23980 1.17441 0.81402 0.75514 0.55692 0.92197 0.93558 0.74520 0.06481 0.17081 0.24520 1.17440 0.81417 0.77572 0.27253 0.82825 0.92183 0.80063 -0.07903 0.11475 0.20095 1.17435 0.81400 0.74777 0.57054 0.90502 0.92501 0.79185 0.06216 0.12404 0.27496 1.17442 0.81411 0.75532 0.52931 0.91479 0.93915 0.75045 -0.02277 0.13616 0.24435 1.17441 0.81414 0.75509 0.53152 0.92918 0.92615 0.75079 0.06725 0.04369 0.24232 1.17453 0.81406 0.78956 0.22958 0.89452 0.84967 0.74429 0.09547 0.02532 0.16543 1.17444 0.81415 0.75797 0.53103 0.93949 0.91279 0.74346 0.13678 -0.01680 0.24037 1.17435 0.81413 0.75500 0.52586 0.93315 0.93031 0.76374 0.00596 0.15287 0.23100 1.17445 0.81413 0.76043 0.52008 0.92501 0.94155 0.72681 -0.00446 0.08797 0.23514 1.17438 0.81420 0.75473 0.51374 0.94135 0.90582 0.77028 0.14152 -0.08299 0.25235 1.17444 0.81419 0.76926 0.49436 0.86840 0.96010 0.75011 0.12629 0.16031 0.22229 0.50824 0.22762 0.51757 0.25697 0.51501 0.24712 0.51564 0.27344 0.48871 0.18922 0.51562 0.25480 0.51555 0.25253 0.50281 0.18639 0.51531 0.25135 0.51462 0.24706 0.51344 0.25449 0.51644 0.24403 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.275729 -0.415330 -0.091207 0.473103 -0.221392 -0.368961 -0.384063 0.175811 -0.389693 -0.235276 -0.234542 0.217567 -0.233678 -0.286383 -0.181105 -0.185380 -0.339755 0.264133 0.225465 0.237875 0.210919 0.322076 0.229580 0.231914 0.310798 0.233343 0.238316 0.232067 0.239529 0.00000 -4.78534555e-01 -5.73753772e-01 -1.87118621e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2163 -1.4583 -0.0476 1.8996 -67.7459 -94.1079 -105.9995 3.2788 -0.0050 0.4033 21.5385 -4.8234 -16.7151 3.2788 -0.0050 0.4033 21.2139 -5.3587 -1.1412 -19.8899 17.7550 0.5106 7.6508 0.6551 -0.4200 -0.6531 -7620.8323 -724.6310 -115.7882 9.9679 11.6106 -17.6998 -10.2104 21.1448 -14.0931 -1503.2618 -1781.4742 -158.5937 10.4493 7.4668 -24.1194 0 -724.4701361 6.04E-9 3.255E-5 16.013358,-3.5861027,-12.4272553,2.4376852,-0.0037255,0.2998575 C01 [X(C14H12N2O1)] -0.4785346 -0.5737538 -0.0187119 @ -0.000001403 -0.000090809 -0.000014925 0.000066048 -0.000043925 -0.000009768 -0.000009848 0.000060724 0.000004154 0.000019327 -0.000016155 -0.000007556 -0.000001092 0.000018328 -0.000013980 -0.000015664 -0.000019536 0.000009286 -0.000004009 0.000012210 0.000008027 -0.000064880 -0.000108534 -0.000000218 0.000006329 -0.000041559 -0.000011424 -0.000003282 0.000011125 0.000001271 -0.000005255 -0.000007050 -0.000008235 -0.000065711 0.000165651 0.000030129 0.000003197 -0.000006507 0.000002119 0.000081750 0.000093621 0.000001433 -0.000034769 -0.000015942 -0.000001104 -0.000000096 -0.000022783 -0.000002620 0.000041239 0.000004425 0.000001555 -0.000007337 -0.000002422 0.000005211 0.000014562 0.000006630 0.000001592 -0.000000299 -0.000002789 -0.000006692 0.000000501 0.000005636 0.000006668 -0.000001623 0.000003745 0.000003417 0.000005686 -0.000004198 0.000004597 -0.000000764 -0.000002699 -0.000002956 -0.000019113 -0.000011602 -0.000005469 0.000000828 -0.000002883 0.000002278 -0.000002789 0.000006205 -0.000004118 0.000000264 0.000007898 0.000001581 -0.000001801 0.000003195 0.000005750 212.16259999999988 AuxInfo=1/0/N:13,10,11,15,16,6,7,14,5,9,17,4,8,12,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3;s5;s6;s7;s1s2s9;s10s11;s8;s14;s15;s3s16;s5;s6;s7;s9;s2;s10;s11;s14;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000113820 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:13,10,11,15,16,6,7,14,5,9,17,4,8,12,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3;s5;s6;s7;s1s2s9;s10s11;s8;s14;s15;s3s16;s5;s6;s7;s9;s2;s10;s11;s14;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21353.inp" -scrdir="/scratch/" chk=000113820-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000113820 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000167 0.000035 0.033458 0.010151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.104150e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.1604862602 194 456 194 59 59 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 0 212.16259999999988 AuxInfo=1/0/N:13,10,11,15,16,6,7,14,5,9,17,4,8,12,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3;s5;s6;s7;s1s2s9;s10s11;s8;s14;s15;s3s16;s5;s6;s7;s9;s2;s10;s11;s14;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351581 0.000000 4.309157 2.313105 0.000000 4.345387 4.965295 7.216816 0.000000 2.880871 3.684187 5.988435 1.468551 0.000000 5.323913 5.365958 7.440645 1.426303 2.548411 0.000000 5.112809 6.166157 8.462561 1.425077 2.485894 2.446945 0.000000 2.979516 1.411295 1.370390 6.327494 4.984784 6.776623 7.468138 0.000000 2.434032 2.417895 4.683106 2.547465 1.367561 3.093279 3.789205 3.790693 0.000000 6.673965 6.765593 8.801243 2.463109 3.828486 1.407770 2.819464 8.176844 4.497788 0.000000 6.510879 7.420147 9.684101 2.468923 3.792350 2.828340 1.410245 8.762175 5.006483 2.447599 0.000000 1.272721 1.403102 3.673155 3.882839 2.475363 4.575829 4.944631 2.538169 1.487316 5.976643 6.267647 0.000000 7.188295 7.681945 9.838862 2.852471 4.320037 2.451017 2.445359 9.078279 5.296405 1.417324 1.413917 6.707404 0.000000 2.915335 2.502724 2.457713 6.959253 5.519061 7.637223 7.924382 1.421408 4.547821 9.043865 9.291267 3.089358 9.794646 0.000000 4.288066 3.748605 2.827027 8.365807 6.928455 9.010766 9.331615 2.419989 5.931397 10.418518 10.700717 4.489266 11.196665 1.409859 0.000000 5.323556 4.181339 2.440770 9.086204 7.710203 9.545844 10.177792 2.775047 6.560271 10.942248 11.501119 5.235908 11.852334 2.447864 1.415558 0.000000 5.279086 3.573269 1.360919 8.528028 7.253340 8.795487 9.737776 2.339008 5.983079 10.160168 10.989443 4.854738 11.184132 2.787141 2.425605 1.413347 0.000000 2.481305 3.984197 6.277243 2.195572 1.100415 3.503748 2.655336 5.112165 2.091747 4.658609 4.064169 2.604921 4.888089 5.359635 6.753041 7.703593 7.445907 0.000000 5.230603 4.800833 6.703412 2.190435 2.795574 1.095699 3.445664 6.199576 2.819437 2.165967 3.923964 4.272916 3.438380 7.210019 8.533789 8.927979 8.064241 3.877684 0.000000 4.821908 6.266281 8.578327 2.179257 2.676387 3.440118 1.096835 7.464102 4.043236 3.916296 2.175879 4.932778 3.439056 7.723850 9.108909 10.076937 9.787477 2.373378 4.353095 0.000000 3.384144 2.584519 4.582491 2.853752 2.157222 2.858166 4.250768 3.986433 1.098025 4.228885 5.275239 2.226571 5.270645 5.011307 6.320162 6.730014 5.937713 3.092105 2.216521 4.734337 0.000000 3.251774 1.025190 2.346541 4.979171 3.900605 5.100233 6.300109 2.034929 2.535146 6.455072 7.443329 2.099932 7.514063 3.356380 4.453355 4.608368 3.706664 4.446112 4.362344 6.571345 2.244948 0.000000 7.482734 7.286085 9.167322 3.453606 4.716585 2.171902 3.915131 8.687540 5.177726 1.095667 3.439955 6.663273 2.180138 9.668382 11.008831 11.415595 10.526316 5.629445 2.488880 5.011963 4.701981 6.836486 0.000000 7.217772 8.336716 10.626635 3.458073 4.660267 3.923695 2.174898 9.642996 5.945271 3.442232 1.095358 7.117516 2.180029 10.071049 11.474050 12.347581 11.909524 4.736643 5.019322 2.503741 6.302920 8.429796 4.347522 0.000000 2.211517 2.761015 3.427249 6.507260 5.039426 7.359184 7.324303 2.177723 4.293734 8.746898 8.721254 2.813431 9.359408 1.090939 2.202373 3.455360 3.876684 4.687585 7.083916 7.000562 4.972500 3.755681 9.470772 9.423166 0.000000 8.282108 8.747597 10.875729 3.948019 5.415525 3.442416 3.439496 10.149021 6.375880 2.183349 2.181641 7.797320 1.095552 10.885720 12.286234 12.924023 12.226791 5.962497 4.339413 4.345777 6.295435 8.539920 2.511528 2.515012 10.454915 0.000000 4.753426 4.659239 3.922221 9.010425 7.548304 9.770710 9.865535 3.418776 6.677573 11.173574 11.260016 5.197468 11.861104 2.169774 1.095196 2.184754 3.427253 7.230040 9.375535 9.532356 7.180614 5.446914 11.825837 11.964907 2.542648 12.956075 0.000000 6.357218 5.272860 3.419289 10.178779 8.797972 10.635437 11.261017 3.868331 7.654110 12.030011 12.589813 6.322789 12.946090 3.448584 2.195701 1.093877 2.181292 8.766231 10.004024 11.138897 7.812659 5.666108 12.489683 13.428578 4.380542 14.017322 2.542573 0.000000 6.287780 4.397710 2.084632 9.269736 8.068638 9.401769 10.537146 3.311460 6.750931 10.727511 11.738637 5.749550 11.829434 3.882194 3.432445 2.190369 1.095783 8.354399 8.586852 10.662659 6.559048 4.319626 10.998283 12.695985 4.970936 12.844125 4.355126 2.532449 0.000000 C14H12N2O 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 0 212.16259999999988 AuxInfo=1/0/N:13,10,11,15,16,6,7,14,5,9,17,4,8,12,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3;s5;s6;s7;s1s2s9;s10s11;s8;s14;s15;s3s16;s5;s6;s7;s9;s2;s10;s11;s14;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0399470 0.1443391 0.1348018 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= 8001 NPrTT= 41434 LenC2= 6647 LenP2D= 21808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.95D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.200427497990 -724.106988256957 0.093439241034 -724.366854604399 -0.259866347442 -724.423689661601 -0.056835057202 -724.465757521599 -0.042067859998 -724.469499783815 -0.003742262216 -724.470017480113 -0.000517696298 -724.470090280942 -0.000072800829 -724.470100338440 -0.000010057498 -724.470128786240 -0.000028447800 -724.470128519579 0.000000266661 -724.470128976536 -0.000000456957 -724.470129000322 -0.000000023786 -724.470129022925 -0.000000022603 -724.470129025293 -0.000000002368 -724.470129025328 -0.000000000035 -724.470129025356 -0.000000000028 -724.470129025359 -0.000000000003 -724.470129025 18 7.208443406233e+02 -3.678218751807e+03 1.236743795898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614176. 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= 18915 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= 8.85D-15 1.11D-09 XBig12= 1.10D+03 2.53D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.85D-15 1.11D-09 XBig12= 1.57D+02 2.48D+00. 87 vectors produced by pass 2 Test12= 8.85D-15 1.11D-09 XBig12= 6.80D-01 9.42D-02. 87 vectors produced by pass 3 Test12= 8.85D-15 1.11D-09 XBig12= 3.06D-04 2.02D-03. 74 vectors produced by pass 4 Test12= 8.85D-15 1.11D-09 XBig12= 7.25D-08 3.30D-05. 15 vectors produced by pass 5 Test12= 8.85D-15 1.11D-09 XBig12= 4.47D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.11D-09 XBig12= 9.17D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 439 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.266 -5.779 162.798 -0.042 0.040 64.381 647.048 -26.888 373.618 -0.140 0.025 93.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1297.600S Tue Aug 8 14:52:44 2017 -18.73867 -14.04449 -14.00410 -10.01148 -9.98545 -9.94198 -9.93097 -9.92563 -9.92562 -9.92058 -9.92010 -9.91990 -9.91964 -9.91896 -9.91847 -9.91570 -9.91247 -0.95268 -0.89447 -0.83823 -0.79267 -0.73696 -0.73324 -0.70105 -0.68811 -0.67493 -0.61551 -0.58534 -0.57134 -0.55794 -0.53638 -0.51352 -0.49088 -0.47531 -0.45808 -0.44287 -0.42801 -0.41814 -0.41416 -0.39706 -0.39584 -0.38571 -0.38080 -0.36830 -0.35550 -0.35520 -0.34308 -0.33969 -0.33516 -0.31829 -0.30838 -0.28768 -0.27268 -0.25734 -0.23962 -0.21891 -0.21718 -0.21062 -0.20696 -0.10290 -0.06114 -0.05031 -0.04630 -0.01471 0.03614 0.05677 0.08309 0.08968 0.09844 0.10539 0.11134 0.11782 0.12446 0.12547 0.13051 0.13108 0.15214 0.15844 0.16618 0.18253 0.18979 0.19662 0.20282 0.21221 0.22258 0.23320 0.23728 0.25057 0.25126 0.26032 0.26616 0.27249 0.27841 0.28222 0.28447 0.30261 0.30387 0.31376 0.31819 0.32751 0.32817 0.33442 0.34495 0.34566 0.35460 0.35666 0.35754 0.36945 0.37365 0.38122 0.38436 0.38863 0.40091 0.40166 0.41047 0.41323 0.41711 0.42642 0.42781 0.43108 0.44389 0.45625 0.46341 0.47891 0.48311 0.48345 0.51286 0.54611 0.54736 0.57553 0.57594 0.59582 0.59782 0.59974 0.60818 0.62793 0.63384 0.64042 0.65531 0.66546 0.69225 0.71790 0.73285 0.76484 0.77887 0.78738 0.84914 0.85974 0.86247 0.89108 0.89699 0.89810 0.90527 0.92954 0.94476 0.96502 0.97117 0.99650 1.01580 1.02997 1.05250 1.09788 1.11483 1.13267 1.14345 1.17836 1.20833 1.23660 1.27868 1.28884 1.34224 1.35065 1.40602 1.44318 1.47099 1.51193 1.71267 22.25989 22.34034 22.44345 22.48551 22.50476 22.54126 22.54428 22.59058 22.62186 22.64720 22.67739 22.72577 22.74006 22.76825 31.47706 31.54973 41.55834 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.275749 -0.415348 -0.091197 0.473069 -0.221373 -0.368921 -0.384080 0.175832 -0.389709 -0.235278 -0.234542 0.217602 -0.233676 -0.286406 -0.181101 -0.185380 -0.339759 0.264130 0.225461 0.237879 0.210927 0.322079 0.229582 0.231913 0.310794 0.233343 0.238313 0.232070 0.239526 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 O N N C C C C C C C C C C C C C C -0.275749 -0.093269 -0.091197 0.473069 0.042756 -0.143459 -0.146201 0.175832 -0.178782 -0.005697 -0.002629 0.217602 -0.000333 0.024388 0.057212 0.046690 -0.100233 0.00000 4.85427353e-01 5.68214420e-01 2.14886806e-03 3.80266095e+02 -5.77902202e+00 1.62797711e+02 -4.16243125e-02 4.03853459e-02 6.43810718e+01 -0.0012 -0.0010 -0.0006 2.4107 5.5010 11.4004 28.8049 37.2081 53.0664 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 28.5685 36.6297 53.0263 82.6953 102.2992 148.2291 154.9495 210.4069 256.1350 270.4017 283.1251 346.2322 403.5670 412.5708 453.0110 489.2052 516.7725 553.9171 606.7312 615.9500 624.2594 678.7558 700.6159 703.6209 746.7718 751.4541 775.4377 789.5230 832.7653 847.5538 860.1057 878.9619 906.0139 926.8919 951.7597 957.7272 980.2099 985.6333 990.3110 997.5557 1006.8210 1013.2645 1026.7738 1037.4244 1083.9934 1087.7840 1148.2180 1161.5186 1174.7329 1191.3372 1219.1528 1252.6008 1290.7524 1298.3938 1321.0573 1335.3704 1349.1638 1387.2435 1412.2985 1440.8587 1447.0929 1486.0290 1495.1900 1567.5628 1581.4676 1582.5019 1586.5633 1611.7169 1652.5410 3098.2693 3113.0321 3124.6854 3128.9717 3133.8614 3141.0290 3146.0514 3151.9314 3167.6107 3172.7938 3198.3655 3506.8919 5.0463 4.4142 5.3857 4.4739 6.7236 5.2725 3.2194 6.8623 3.2859 6.3614 3.6780 8.0357 2.7590 3.6071 5.0009 2.7925 2.6586 6.6292 7.2768 6.5419 6.4130 3.9164 1.7360 1.2637 6.7671 1.9751 1.9561 1.8884 5.1369 1.2881 4.5979 1.8293 1.2977 1.4339 6.5256 1.4328 1.3855 5.7849 5.9969 1.3104 1.3102 1.2349 2.1996 2.2145 1.6033 1.6159 2.0430 1.0958 1.0664 1.1224 1.6158 2.0960 1.7933 2.1157 1.8347 1.2948 3.3661 7.0339 2.0013 2.3075 2.4158 2.3103 2.3773 7.0667 6.0059 5.3990 5.3039 5.9720 5.5605 1.0909 1.0896 1.0862 1.0868 1.0883 1.0916 1.0911 1.0964 1.1016 1.0990 1.0964 1.0759 0.0024 0.0035 0.0089 0.0180 0.0415 0.0683 0.0455 0.1790 0.1270 0.2740 0.1737 0.5676 0.2647 0.3617 0.6047 0.3938 0.4183 1.1984 1.5783 1.4623 1.4725 1.0631 0.5021 0.3686 2.2235 0.6571 0.6930 0.6935 2.0989 0.5452 2.0041 0.8327 0.6276 0.7258 3.4828 0.7743 0.7843 3.3111 3.4651 0.7683 0.7825 0.7470 1.3663 1.4042 1.1100 1.1265 1.5869 0.8711 0.8671 0.9386 1.4150 1.9376 1.7603 2.1015 1.8865 1.3604 3.6100 7.9754 2.3519 2.8225 2.9806 3.0059 3.1313 10.2309 8.8502 7.9661 7.8662 9.1400 8.9469 6.1697 6.2214 6.2483 6.2693 6.2976 6.3454 6.3627 6.4178 6.5125 6.5183 6.6078 7.7958 0.8256 0.6699 0.3460 1.7349 3.9843 3.7953 1.1560 1.6966 3.3596 9.8440 0.5305 0.9026 0.0181 3.1328 6.2310 22.0560 9.4389 38.8872 1.7650 1.0755 0.4456 3.2266 50.1734 52.2026 4.2660 9.8794 47.0435 112.5695 0.9054 1.1075 0.5771 26.0810 2.4732 0.0093 13.6007 3.0778 0.4470 6.1632 0.0115 6.9849 1.9709 40.5957 3.7402 6.6664 12.3506 11.1970 206.5506 2.4398 2.1766 13.8627 17.6506 3.0100 94.1333 24.3843 16.8946 29.2548 42.6259 15.9516 239.5081 40.4494 64.2543 0.7978 724.4269 71.7577 252.5370 6.8559 68.5752 0.7794 75.6016 0.1661 14.9965 5.7643 1.2769 15.8365 6.3233 16.6308 38.4958 33.1686 28.8066 10.0867 33.5017 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.20 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 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