Gaussian 09 GINC-KIMIK2063 CBGUSER 000035516 EM64L-G09RevD.01 5-May-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 180.12249999999995 0 1 AuxInfo=1/0/N:14,12,13,8,9,7,6,11,10,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.2,14.1/rA:24O1NN2NNCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s6;s7;s7;s1s2s4;s3s4s5;s8;s9;s12s13;s6;s2;s8;s9;s4;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20963.inp" -scrdir="/scratch/" chk=000035516.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 000035516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 12 12 13 13 14 10 6 10 16 6 11 10 11 19 11 23 24 7 15 8 9 12 17 13 18 14 20 14 21 22 1.2309 1.4552 1.3796 1.0161 1.4697 1.2933 1.3868 1.3866 1.0159 1.3699 1.0142 1.0142 1.5144 1.0977 1.3939 1.3938 1.395 1.0867 1.3949 1.0865 1.3948 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 6 10 10 11 11 11 23 2 2 2 3 3 7 6 6 8 7 7 12 7 7 13 1 1 2 3 3 4 8 8 14 9 9 14 12 12 13 2 2 2 3 4 4 4 5 5 5 6 6 6 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 10 16 16 11 11 19 19 23 24 24 3 7 15 7 15 15 8 9 9 12 17 17 13 18 18 2 4 4 4 5 5 14 20 20 14 21 21 13 22 22 122.9269 118.6134 117.7978 118.8018 124.6103 117.4785 117.8078 121.4628 121.1758 117.3613 115.4407 110.2409 104.2549 110.9443 107.353 108.1204 119.9308 119.9326 120.1366 119.933 120.7822 119.2846 119.9325 121.5186 118.5421 123.0394 122.9235 114.015 122.1589 122.4047 115.4355 119.9935 120.0076 119.9989 119.9977 120.0219 119.9801 120.0066 119.9955 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 16 16 16 6 6 16 16 11 11 11 6 6 11 11 19 19 10 10 19 19 23 23 24 24 2 2 3 3 15 15 6 6 9 9 6 6 8 8 7 7 17 17 7 7 18 18 8 8 20 20 9 9 21 21 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 6 6 6 6 6 6 10 10 10 10 6 6 6 11 11 10 10 10 10 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 7 15 3 7 15 1 4 1 4 2 7 15 4 5 1 2 1 2 3 5 3 5 3 4 3 4 8 9 8 9 8 9 12 17 12 17 13 18 13 18 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 22 17.0001 143.6777 -100.4927 -172.5388 -45.8613 69.9684 172.5076 -9.16 1.9733 -179.6943 -13.5014 -139.8218 102.2413 3.2353 -177.1322 175.9003 -2.4343 -0.3121 -178.6468 5.4756 -174.1808 -178.3234 2.0202 -179.7647 -0.1092 0.1402 179.7957 140.8248 -39.1592 -90.0234 89.9926 27.4461 -152.5379 -179.9826 0.1506 0.0014 -179.8654 179.9896 -0.9742 0.0057 179.0418 -0.0037 -179.9545 179.8651 -0.0857 -0.0104 179.7744 -179.0751 0.7097 -0.001 -179.9324 179.9498 0.0184 0.008 179.9394 -179.7769 0.1545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5069 LenP2D= 17545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.08D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00485 0.00533 0.01360 0.01637 0.01848 0.01890 0.02099 0.02156 0.02157 0.02160 0.02164 0.02168 0.02178 0.02184 0.02366 0.02512 0.02597 0.03772 0.06321 0.07072 0.08304 0.14938 0.15689 0.15855 0.15994 0.16002 0.16011 0.16019 0.16126 0.16301 0.17742 0.20657 0.22016 0.22075 0.23060 0.23697 0.24056 0.24946 0.25169 0.28978 0.32042 0.33472 0.34112 0.35215 0.35263 0.35275 0.35298 0.35321 0.36194 0.42360 0.42595 0.44346 0.45003 0.45128 0.45260 0.45472 0.46122 0.46448 0.46698 0.47046 0.47678 0.50221 0.52831 0.67342 0.88098 RFO step: Lambda=-4.90920579D-07. 1 2 3 0.00216903 0.00000282 0.00000000 0.00000592 0.00000564 0.00000564 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 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 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 2.38770 2.83748 2.60837 1.92879 2.78642 2.48047 2.68871 2.67481 1.92915 2.62537 1.92276 1.92376 2.88803 2.10761 2.67776 2.67116 2.67050 2.07541 2.66966 2.06748 2.67261 2.07058 2.67355 2.07099 2.07091 2.13166 2.09248 2.05114 2.01754 2.11605 2.01786 2.13203 2.11785 2.02579 2.06963 1.93583 1.90011 1.88755 1.95494 1.89238 1.89134 2.08395 2.11297 2.08597 2.10128 2.09307 2.08875 2.09683 2.06488 2.12128 2.19759 2.12478 1.96050 2.15341 2.11562 2.01409 2.09324 2.09348 2.09643 2.09929 2.09174 2.09216 2.08967 2.09590 2.09759 0.70366 2.86232 -1.36933 -2.57611 -0.41744 1.63409 2.91405 -0.25403 -0.09248 3.02263 -0.62033 -2.74724 1.44975 0.15760 -2.97093 2.84044 -0.27593 -0.10675 3.06007 0.34154 -2.81242 -3.00730 0.12193 -2.67707 0.47660 0.06582 -3.06370 1.31001 -1.80523 -2.82593 0.34202 -0.73912 2.42882 -3.10181 0.05389 0.01385 -3.11364 3.10418 -0.05842 -0.01103 3.10956 -0.00582 -3.13911 3.12171 -0.01158 0.00023 3.13844 -3.11967 0.01855 -0.00505 -3.13775 3.12822 -0.00447 0.00786 3.14054 -3.13036 0.00233 -0.00025 0.00004 0.00024 0.00000 -0.00007 -0.00002 -0.00008 0.00015 0.00001 -0.00009 0.00003 -0.00001 0.00006 0.00003 0.00006 -0.00003 0.00002 0.00001 0.00010 0.00001 0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00007 0.00006 0.00007 -0.00011 0.00003 -0.00005 0.00002 0.00003 -0.00003 0.00001 -0.00005 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00007 -0.00007 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 -0.00002 0.00004 0.00002 0.00005 0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00000 -0.00005 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 -0.00024 0.00005 0.00004 -0.00003 -0.00031 0.00008 0.00012 -0.00004 0.00003 -0.00005 0.00013 -0.00003 0.00034 0.00012 0.00015 -0.00009 0.00004 0.00000 0.00017 -0.00002 0.00008 0.00004 -0.00002 0.00003 0.00002 0.00023 -0.00003 0.00012 -0.00002 0.00015 -0.00012 -0.00045 0.00020 0.00071 -0.00059 0.00016 -0.00003 0.00004 0.00012 -0.00004 -0.00026 -0.00049 0.00057 -0.00007 0.00006 0.00018 -0.00025 0.00000 -0.00009 0.00008 0.00002 0.00013 -0.00015 -0.00006 0.00007 -0.00001 0.00000 -0.00006 0.00006 0.00008 -0.00005 -0.00003 -0.00008 0.00005 0.00004 -0.00100 -0.00077 -0.00108 0.00164 0.00187 0.00156 0.00126 0.00129 -0.00130 -0.00128 -0.00025 -0.00040 -0.00012 0.00113 0.00037 -0.00038 -0.00040 0.00170 0.00168 -0.00086 -0.00015 -0.00308 -0.00237 -0.00181 -0.00250 -0.00107 -0.00177 -0.00026 -0.00028 0.00000 -0.00003 -0.00014 -0.00017 0.00016 0.00061 0.00020 0.00065 -0.00017 -0.00058 -0.00019 -0.00060 -0.00008 0.00010 -0.00053 -0.00034 0.00005 0.00003 0.00048 0.00046 -0.00005 -0.00022 -0.00024 -0.00041 0.00007 0.00024 0.00009 0.00026 -0.00012 0.00010 0.00033 0.00002 -0.00010 -0.00008 -0.00008 0.00029 0.00003 -0.00019 -0.00004 0.00000 -0.00012 -0.00004 0.00002 -0.00006 -0.00002 0.00002 0.00005 0.00006 0.00007 0.00000 0.00001 0.00001 0.00000 0.00017 -0.00001 0.00004 0.00015 0.00003 -0.00005 -0.00013 0.00046 0.00009 -0.00013 0.00036 -0.00030 -0.00006 0.00002 -0.00017 0.00014 0.00015 -0.00023 0.00007 -0.00005 -0.00007 0.00013 0.00000 0.00020 -0.00020 -0.00002 0.00000 0.00003 0.00011 -0.00006 -0.00005 0.00001 0.00002 -0.00002 -0.00005 -0.00007 0.00012 0.00003 -0.00003 0.00000 -0.00139 -0.00133 -0.00135 0.00033 0.00039 0.00037 0.00045 0.00088 -0.00123 -0.00080 0.00110 0.00122 0.00114 -0.00048 -0.00136 0.00035 -0.00006 0.00123 0.00082 -0.00010 0.00074 -0.00103 -0.00019 -0.00024 -0.00106 0.00087 0.00005 -0.00313 -0.00289 -0.00286 -0.00263 -0.00297 -0.00274 0.00028 -0.00001 0.00004 -0.00025 -0.00035 -0.00005 -0.00011 0.00018 0.00012 -0.00012 0.00040 0.00016 0.00003 0.00005 -0.00028 -0.00027 -0.00020 -0.00010 0.00004 0.00014 0.00012 0.00002 0.00011 0.00001 -0.00036 0.00015 0.00036 -0.00001 -0.00041 0.00000 0.00004 0.00025 0.00006 -0.00024 0.00009 -0.00003 0.00022 0.00008 0.00017 -0.00015 0.00002 0.00002 0.00022 0.00004 0.00015 0.00004 -0.00002 0.00003 0.00003 0.00040 -0.00005 0.00014 0.00014 0.00020 -0.00017 -0.00056 0.00066 0.00080 -0.00072 0.00053 -0.00034 -0.00002 0.00013 -0.00021 -0.00012 -0.00034 0.00034 0.00000 0.00001 0.00011 -0.00012 0.00000 0.00011 -0.00011 0.00000 0.00012 -0.00011 0.00007 0.00001 -0.00006 0.00001 -0.00004 0.00004 0.00004 -0.00013 0.00009 -0.00006 0.00002 0.00004 -0.00239 -0.00210 -0.00244 0.00197 0.00226 0.00192 0.00172 0.00217 -0.00253 -0.00208 0.00085 0.00082 0.00102 0.00066 -0.00098 -0.00004 -0.00046 0.00295 0.00252 -0.00096 0.00059 -0.00409 -0.00254 -0.00205 -0.00357 -0.00021 -0.00172 -0.00339 -0.00318 -0.00286 -0.00265 -0.00312 -0.00291 0.00044 0.00060 0.00024 0.00040 -0.00052 -0.00063 -0.00030 -0.00042 0.00004 -0.00002 -0.00012 -0.00018 0.00009 0.00008 0.00020 0.00020 -0.00025 -0.00032 -0.00020 -0.00027 0.00019 0.00026 0.00020 0.00027 2.38733 2.83763 2.60873 1.92878 2.78601 2.48048 2.68875 2.67506 1.92921 2.62513 1.92285 1.92373 2.88825 2.10769 2.67793 2.67100 2.67052 2.07543 2.66988 2.06752 2.67276 2.07062 2.67353 2.07102 2.07094 2.13206 2.09242 2.05128 2.01768 2.11625 2.01769 2.13147 2.11851 2.02659 2.06891 1.93636 1.89977 1.88754 1.95507 1.89217 1.89123 2.08360 2.11331 2.08597 2.10129 2.09318 2.08863 2.09684 2.06498 2.12117 2.19759 2.12490 1.96039 2.15348 2.11563 2.01402 2.09325 2.09344 2.09647 2.09932 2.09161 2.09224 2.08961 2.09591 2.09763 0.70127 2.86022 -1.37176 -2.57414 -0.41519 1.63601 2.91576 -0.25186 -0.09501 3.02054 -0.61948 -2.74643 1.45076 0.15826 -2.97191 2.84041 -0.27639 -0.10380 3.06259 0.34058 -2.81183 -3.01138 0.11939 -2.67912 0.47303 0.06561 -3.06542 1.30663 -1.80841 -2.82878 0.33937 -0.74224 2.42591 -3.10136 0.05449 0.01409 -3.11324 3.10367 -0.05905 -0.01133 3.10914 -0.00578 -3.13913 3.12158 -0.01176 0.00032 3.13852 -3.11946 0.01875 -0.00530 -3.13807 3.12803 -0.00474 0.00804 3.14080 -3.13016 0.00260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000046 0.009163 0.002169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.677252e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 12 12 13 13 14 10 6 10 16 6 11 10 11 19 11 23 24 7 15 8 9 12 17 13 18 14 20 14 21 22 1.2635 1.5015 1.3803 1.0207 1.4745 1.3126 1.4228 1.4154 1.0209 1.3893 1.0175 1.018 1.5283 1.1153 1.417 1.4135 1.4132 1.0983 1.4127 1.0941 1.4143 1.0957 1.4148 1.0959 1.0959 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 10 6 10 10 11 11 11 23 2 2 2 3 3 7 6 6 8 7 7 12 7 7 13 1 1 2 3 3 4 8 8 14 9 9 14 12 12 13 2 2 2 3 4 4 4 5 5 5 6 6 6 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 10 16 16 11 11 19 19 23 24 24 3 7 15 7 15 15 8 9 9 12 17 17 13 18 18 2 4 4 4 5 5 14 20 20 14 21 21 13 22 22 122.1352 119.89 117.5217 115.5967 121.2406 115.6148 122.1563 121.3438 116.0693 118.5813 110.9148 108.8681 108.1489 112.0097 108.4254 108.3659 119.4013 121.0642 119.5174 120.3944 119.9242 119.6765 120.1397 118.3086 121.5403 125.9128 121.741 112.3285 123.3815 121.216 115.3986 119.9338 119.9476 120.1169 120.2803 119.8478 119.8717 119.7292 120.086 120.1829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 16 16 16 6 6 16 16 11 11 11 6 6 11 11 19 19 10 10 19 19 23 23 24 24 2 2 3 3 15 15 6 6 9 9 6 6 8 8 7 7 17 17 7 7 18 18 8 8 20 20 9 9 21 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 6 6 6 6 6 6 10 10 10 10 6 6 6 11 11 10 10 10 10 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 7 15 3 7 15 1 4 1 4 2 7 15 4 5 1 2 1 2 3 5 3 5 3 4 3 4 8 9 8 9 8 9 12 17 12 17 13 18 13 18 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 40.3169 163.999 -78.4566 -147.5999 -23.9178 93.6266 166.9626 -14.5548 -5.2989 173.1837 -35.5421 -157.4054 83.0644 9.0298 -170.2219 162.7453 -15.8096 -6.1161 175.329 19.5687 -161.1397 -172.3053 6.9863 -153.3847 27.307 3.7712 -175.5371 75.0582 -103.432 -161.9136 19.5962 -42.3485 139.1613 -177.7204 3.0875 0.7935 -178.3987 177.8566 -3.3469 -0.6319 178.1645 -0.3335 -179.8577 178.8607 -0.6636 0.013 179.8195 -178.7437 1.0628 -0.2894 -179.7797 179.234 -0.2563 0.4501 179.9399 -179.3564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.12249999999995 AuxInfo=1/0/N:14,12,13,8,9,7,6,11,10,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.2,14.1/rA:24O1NN2NNCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s6;s7;s7;s1s2s4;s3s4s5;s8;s9;s12s13;s6;s2;s8;s9;s4;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295693 0.000000 4.094780 2.472864 0.000000 2.300879 2.320363 2.346103 0.000000 4.625243 4.100428 2.334079 2.330404 0.000000 3.623719 1.455214 1.469675 2.742633 3.667990 0.000000 4.681020 2.436387 2.458573 4.037430 4.715368 1.514412 0.000000 5.932431 3.639100 3.290325 5.206390 5.573262 2.518528 1.393915 0.000000 4.763095 2.850960 3.290013 4.421719 5.240941 2.518475 1.393825 2.415913 0.000000 1.230886 1.379632 2.865052 1.386845 3.643492 2.490710 3.668679 4.909678 3.933192 0.000000 3.578705 2.738956 1.293280 1.386592 1.369869 2.379909 3.559849 4.544845 4.137674 2.455700 0.000000 7.019995 4.770627 4.517154 6.418164 6.719427 3.801933 2.414445 1.394987 2.789786 6.065249 5.754294 0.000000 6.064060 4.200382 4.516798 5.799705 6.446316 3.801809 2.414298 2.789694 1.394915 5.305787 5.438305 2.415965 0.000000 7.075871 4.995755 5.019058 6.667532 7.098996 4.302194 2.787782 2.415922 2.415981 6.229664 6.129437 1.394770 1.394853 0.000000 4.044717 2.027126 2.080192 3.291662 4.165014 1.097691 2.128944 2.611515 3.360484 3.008213 2.956810 3.985444 4.511775 4.759253 0.000000 2.528315 1.016113 3.394979 3.245967 5.115911 2.136911 2.670079 3.760382 2.909216 2.059950 3.754824 4.743337 4.101467 4.882494 2.484127 0.000000 6.241021 3.979883 3.373899 5.376953 5.594792 2.732057 2.161986 1.086651 3.405411 5.184046 4.636900 2.147037 3.876283 3.395803 2.413639 4.171600 0.000000 4.093509 2.608303 3.380346 3.938749 4.992560 2.744870 2.169505 3.410065 1.086541 3.401089 3.904840 3.875995 2.138857 3.390536 3.729883 2.715871 4.318071 0.000000 2.528054 3.242480 3.235704 1.015897 2.472431 3.757061 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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 -18.73085 -14.04157 -14.02734 -14.01737 -13.97148 -10.03094 -10.01565 -9.96851 -9.90658 -9.90056 -9.90016 -9.89980 -9.89913 -9.89807 -0.98687 -0.92903 -0.86678 -0.83286 -0.80029 -0.78307 -0.69955 -0.67872 -0.63341 -0.62231 -0.55162 -0.54359 -0.53993 -0.52019 -0.49671 -0.47373 -0.46651 -0.44856 -0.43225 -0.40576 -0.40415 -0.38185 -0.37413 -0.36988 -0.35628 -0.35313 -0.32641 -0.30467 -0.30072 -0.24223 -0.23261 -0.22767 -0.22100 -0.21570 -0.21158 -0.19093 -0.03579 -0.03432 -0.01663 0.02830 0.04464 0.07747 0.08243 0.09218 0.09988 0.10879 0.13289 0.13581 0.13676 0.14793 0.15836 0.16140 0.16885 0.17691 0.20138 0.21187 0.21612 0.23366 0.24374 0.25737 0.26244 0.27987 0.28511 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9.094916 7.516119 9.234721 0.000000 5.567540 4.671227 2.526411 3.282450 1.018007 3.972025 4.928035 6.252659 4.881163 4.499049 2.051711 7.308811 6.173076 7.277252 4.337290 5.639332 6.616235 4.057770 3.593755 8.314864 6.479361 8.266516 1.750050 0.000000 1.3771285 0.4084416 0.3385337 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5052 LenP2D= 17428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.05D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -642.084562212968 -641.998954051791 0.085608161176 -642.294045139981 -0.295091088190 -642.321050537874 -0.027005397893 -642.374818292157 -0.053767754283 -642.380692650063 -0.005874357906 -642.381658955402 -0.000966305339 -642.381712667013 -0.000053711610 -642.381723248604 -0.000010581591 -642.381686254622 0.000036993982 -642.381686175722 0.000000078900 -642.381686502399 -0.000000326676 -642.381686544530 -0.000000042131 -642.381686561198 -0.000000016668 -642.381686562051 -0.000000000854 -642.381686562106 -0.000000000055 -642.381686562113 -0.000000000007 -642.381686562 17 6.401861191100e+02 -3.200664237047e+03 1.067108533497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.60174540e-01 -1.18771864e+00 2.65968689e-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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.029689444 0.039528612 0.003703996 0.012894417 0.004216197 0.011981107 -0.019085700 -0.006934732 -0.003946656 0.028800221 -0.006475599 0.007664191 0.014112208 -0.011717888 0.007211141 -0.006279926 -0.012483192 -0.011638882 0.012733805 -0.000752312 -0.003208441 -0.001799553 -0.004525709 -0.007941263 0.001030293 0.005302714 0.010650741 -0.031182705 -0.009443342 -0.006583418 -0.012353453 -0.000986845 -0.002077888 -0.007489523 -0.005659029 -0.006010204 -0.002523934 0.004778307 0.008697885 -0.012982723 0.000924847 0.004126867 -0.004870566 -0.009981247 -0.010751826 0.001184403 0.003932361 0.000381945 0.003872737 -0.002968025 -0.005193281 0.006969627 0.002051467 0.000517383 0.004236240 0.008938638 -0.000291361 -0.004879496 -0.002913665 -0.003581322 -0.001607567 0.003399453 0.005538299 -0.006576914 0.000564976 0.001868094 0.001565678 0.000013438 0.001393605 -0.005457012 0.001190577 -0.002510710 0.039528612 0.010260412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -642.394811534535 -642.394859175336 -0.000047640800 -642.394858000709 0.000001174626 -642.394859623726 -0.000001623016 -642.394859640617 -0.000000016891 -642.394859653406 -0.000000012789 -642.394859653718 -0.000000000312 -642.394859653733 -0.000000000014 -642.394859653756 -0.000000000023 -642.394859654 9 6.393574733867e+02 -3.174915424115e+03 1.054722153602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -18.735215 -14.044503 -14.028933 -14.024788 -13.979835 -10.033472 -10.020259 -9.979204 -9.916600 -9.910198 -9.909628 -9.908509 -9.907244 -9.902313 -0.970306 -0.917197 -0.859243 -0.826334 -0.797934 -0.776943 -0.697755 -0.675740 -0.629638 -0.608500 -0.550086 -0.544760 -0.536626 -0.511875 -0.490087 -0.469239 -0.466476 -0.438657 -0.435455 -0.408700 -0.396917 -0.379479 -0.372801 -0.368898 -0.358140 -0.340957 -0.323625 -0.307470 -0.301312 -0.245729 -0.236021 -0.230303 -0.226747 -0.217626 -0.210375 -0.200343 -0.043801 -0.039400 -0.029923 0.018750 0.038365 0.073891 0.084749 0.086282 0.096228 0.098620 0.119640 0.126069 0.132137 0.143473 0.147533 0.159190 0.164543 0.174763 0.192892 0.197194 0.217616 0.230076 0.233136 0.247735 0.264518 0.271230 0.278091 0.283559 0.293617 0.305585 0.306359 0.316851 0.334165 0.337592 0.347979 0.353344 0.357823 0.369648 0.377448 0.388417 0.394533 0.407038 0.409246 0.416511 0.433233 0.436760 0.447194 0.461515 0.477972 0.484979 0.501787 0.509529 0.518294 0.533861 0.544762 0.579472 0.597330 0.604550 0.622468 0.646050 0.655005 0.679967 0.685675 0.696255 0.717740 0.723234 0.740505 0.768293 0.778259 0.795716 0.847114 0.861442 0.875249 0.880522 0.905461 0.915127 0.924048 0.950223 0.972492 0.987640 1.007806 1.024315 1.046598 1.061373 1.119020 1.149464 1.177843 1.228825 1.256497 1.323414 1.352133 1.360137 1.430792 1.494797 1.520375 1.647005 22.306815 22.381338 22.416137 22.532146 22.555201 22.614285 22.660931 22.681850 22.777083 31.418667 31.469287 31.474032 31.551701 41.543302 29.117991 22.044709 22.046619 22.045415 22.046245 15.959576 15.959379 15.959597 15.954305 15.954909 15.955956 15.956230 15.955883 15.954468 2.201839 2.132190 1.947280 2.095089 2.113724 1.525605 1.632900 1.609501 1.704071 1.772079 1.433052 1.556938 1.535040 1.558844 1.619332 1.103169 1.545546 1.311440 1.501684 1.446150 1.355627 1.457938 1.252404 1.375958 2.375217 1.488638 1.016002 1.461937 1.378351 1.798336 1.903010 1.436043 1.295008 1.977123 2.106314 1.744075 1.463088 1.408679 2.089768 2.103225 1.393048 1.498140 1.444990 1.692510 1.382369 1.455582 1.425325 1.418230 1.255958 1.745070 1.369268 1.716315 1.531759 1.643253 1.533465 2.197616 1.259397 1.184057 1.261038 1.420307 1.358945 1.536443 1.409136 1.468820 1.440281 1.296439 1.603236 2.062420 1.957332 1.492824 1.707708 2.022121 1.475546 1.795942 1.752454 1.864525 1.537768 1.804792 2.139805 1.893663 2.033452 2.163825 2.303681 2.554629 2.533239 2.220769 2.130966 2.782296 2.743880 2.564189 2.061062 2.097031 2.137274 2.107634 3.331293 2.065338 1.989797 2.194709 2.248182 2.372045 2.694989 2.540315 2.631057 2.580939 2.481310 2.843751 2.733481 2.760615 2.853621 2.771048 2.842707 3.122617 2.909507 2.605505 3.022115 2.925676 2.836927 2.772321 2.809473 2.982462 2.642030 2.728516 2.651160 3.002979 2.740050 2.781330 3.564005 3.631080 3.718134 3.049651 3.591578 5.119557 57.405590 57.398365 57.398767 57.410307 57.406280 57.402565 57.387760 57.396598 57.381669 80.073439 80.073930 80.076721 80.071126 105.846423 6.393574733867D+02 PT2260.200S Fri May 5 13:56:30 2017 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 O N N N N C C C C C C C C C H H H H H H H H H H -0.252710 -0.397881 -0.052395 -0.418868 -0.641695 -0.358056 0.540183 -0.443118 -0.398244 0.185032 0.192490 -0.231972 -0.233429 -0.243514 0.238918 0.336709 0.243416 0.261101 0.323824 0.231034 0.231250 0.233400 0.309849 0.344676 0.00000 -10.03347 -10.02026 -9.97920 -9.91660 -9.91020 -9.90963 -9.90851 -9.90724 -9.90231 -0.97031 -0.91720 -0.85924 -0.82633 -0.79793 -0.77694 -0.69775 -0.67574 -0.62964 -0.60850 -0.55009 -0.54476 -0.53663 -0.51187 -0.49009 -0.46924 -0.46648 -0.43866 -0.43546 -0.40870 -0.39692 -0.37948 -0.37280 -0.36890 -0.35814 -0.34096 -0.32363 -0.30747 -0.30131 -0.24573 -0.23602 -0.23030 -0.22675 -0.21763 -0.21037 -0.20034 -0.04380 -0.03940 -0.02992 0.01875 0.03836 0.07389 0.08475 0.08628 0.09623 0.09862 0.11964 0.12607 0.13214 0.14347 0.14753 0.15919 0.16454 0.17476 0.19289 0.19719 0.21762 0.23008 0.23314 0.24774 0.26452 0.27123 0.27809 0.28356 0.29362 0.30558 0.30636 0.31685 0.33417 0.33759 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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1.15912 0.83120 0.82599 0.70776 0.98431 1.03691 1.11205 0.20172 0.21258 0.36700 1.15908 0.83136 0.82036 0.73398 1.00240 1.05490 1.09395 0.21669 0.32325 0.39545 1.17441 0.81402 0.73636 0.67377 0.88330 0.78521 0.89721 0.03716 0.08735 0.16422 1.17439 0.81394 0.75571 0.40155 0.88651 0.78218 0.92096 -0.16108 0.21065 -0.20622 1.17438 0.81407 0.75012 0.55015 0.91248 0.77382 0.92937 0.05081 0.25178 0.19208 1.17440 0.81400 0.75403 0.56429 0.92713 0.75554 0.92653 0.08849 0.21871 0.16573 1.17448 0.81443 0.79150 0.11718 0.86278 0.84008 0.79525 0.16490 0.09768 0.14495 1.17442 0.81447 0.78263 0.17883 0.89837 0.82187 0.81367 0.06833 0.14986 0.10611 1.17442 0.81415 0.75526 0.52033 0.91537 0.76364 0.92438 0.06776 0.23892 0.05472 1.17442 0.81413 0.75536 0.52426 0.90914 0.75986 0.93390 -0.00510 0.23424 0.12630 1.17443 0.81417 0.75632 0.53123 0.92981 0.76144 0.90893 0.14258 0.23500 -0.01924 0.51329 0.23933 0.48756 0.16032 0.51564 0.24697 0.51055 0.21566 0.48847 0.18194 0.51608 0.25657 0.51599 0.25790 0.51585 0.25519 0.49342 0.19654 0.48708 0.17631 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 O N N N N C C C C C C C C C H H H H H H H H H H -0.266450 -0.409803 -0.101634 -0.438653 -0.631413 -0.253004 0.421426 -0.399061 -0.388834 0.196764 0.191426 -0.228941 -0.226505 -0.234670 0.247378 0.352119 0.237391 0.273796 0.329593 0.227347 0.226113 0.228961 0.310038 0.336616 0.00000 1.55732418e-01 -9.58135779e-01 7.35682386e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3958 -2.4353 1.8699 3.0958 -65.6790 -90.5670 -75.3858 -15.7418 11.9064 -0.1254 11.5316 -13.3564 1.8248 -15.7418 11.9064 -0.1254 28.1106 -8.9754 23.5028 -10.3457 -34.0047 49.4065 -8.4378 -13.3771 21.2249 4.4956 -2599.6576 -559.1907 -528.5822 -147.2132 195.9379 -15.0573 147.5974 91.9798 136.3729 -708.5093 -551.4679 -176.9200 42.1655 90.3913 -39.3022 0 -642.3948597 9.737E-9 9.735E-5 8.5734811,-9.9301914,1.3567103,-11.7036677,8.8521093,-0.0932363 C01 [X(C9H10N4O1)] 0.1557324 -0.9581358 0.7356824 @ -0.000149901 -0.000194950 0.000041319 -0.000228760 -0.000022240 -0.000063020 -0.000006222 0.000025734 -0.000054646 -0.000041280 0.000219318 -0.000135206 -0.000167763 0.000163594 -0.000108980 0.000074051 -0.000005182 0.000085119 -0.000017479 -0.000004341 0.000118287 -0.000009492 0.000024497 -0.000028581 0.000099776 -0.000010502 -0.000087028 0.000456368 0.000224039 -0.000018893 -0.000024679 -0.000280596 0.000007034 0.000011694 0.000002730 -0.000036958 -0.000086364 0.000021686 0.000020780 -0.000020839 -0.000014542 0.000056501 0.000001484 -0.000044212 -0.000002839 -0.000013610 0.000010504 0.000029872 -0.000006884 -0.000004301 -0.000012075 -0.000013032 -0.000022997 0.000025417 0.000019318 -0.000012879 0.000064819 -0.000012597 0.000000002 -0.000002407 0.000013237 -0.000014008 0.000020497 -0.000010143 0.000005552 0.000009494 0.000047453 -0.000061613 0.000033992 0.000085663 -0.000005291 0.000037503 180.12249999999995 AuxInfo=1/0/N:14,12,13,8,9,7,6,11,10,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.2,14.1/rA:24O1NN2NNCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s6;s7;s7;s1s2s4;s3s4s5;s8;s9;s12s13;s6;s2;s8;s9;s4;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000035516 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.12249999999995 0 1 AuxInfo=1/0/N:14,12,13,8,9,7,6,11,10,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.2,14.1/rA:24O1NN2NNCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s6;s7;s7;s1s2s4;s3s4s5;s8;s9;s12s13;s6;s2;s8;s9;s4;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-992.inp" -scrdir="/scratch/" chk=000035516-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 000035516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000451 0.000101 0.042691 0.016308 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.986609e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 838.4409091152 160 376 160 50 50 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 24 24 24 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 0 180.12249999999995 AuxInfo=1/0/N:14,12,13,8,9,7,6,11,10,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.2,14.1/rA:24O1NN2NNCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s6;s7;s7;s1s2s4;s3s4s5;s8;s9;s12s13;s6;s2;s8;s9;s4;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355332 0.000000 4.160505 2.451425 0.000000 2.347839 2.328474 2.402279 0.000000 4.661979 4.077928 2.354417 2.370759 0.000000 3.704877 1.501528 1.474511 2.739568 3.663507 0.000000 4.816634 2.464636 2.489751 4.172673 4.832571 1.528279 0.000000 5.390488 3.159064 3.782899 5.179950 6.120864 2.543584 1.417007 0.000000 5.670186 3.436482 2.848443 4.836244 4.984801 2.561841 1.413515 2.445322 0.000000 1.263515 1.380290 2.904730 1.422805 3.674606 2.522824 3.762957 4.520201 4.606475 0.000000 3.614483 2.703827 1.312609 1.415448 1.389289 2.359977 3.652519 4.876380 4.050848 2.473220 0.000000 6.609789 4.420318 4.931184 6.489686 7.280546 3.848294 2.455860 1.413168 2.828493 5.799751 6.100935 0.000000 6.839533 4.621240 4.253214 6.217134 6.352475 3.857387 2.449317 2.821056 1.412726 5.866237 5.461032 2.446694 0.000000 7.250984 5.024854 5.121824 6.932564 7.381456 4.363483 2.835841 2.447829 2.452142 6.376105 6.346255 1.414285 1.414781 0.000000 4.045667 2.131138 2.111313 3.076094 4.037979 1.115300 2.157231 2.710216 3.366436 2.943834 2.819620 4.087466 4.546319 4.837929 0.000000 2.597262 1.020674 3.342512 3.262091 5.067608 2.196323 2.608985 2.923555 3.595560 2.061302 3.704345 4.040042 4.549273 4.734156 2.753732 0.000000 5.159189 3.152119 4.141512 5.158718 6.377062 2.742224 2.183289 1.098259 3.441259 4.404748 5.076011 2.177162 3.919162 3.441056 2.540151 2.867654 0.000000 5.644405 3.606963 2.447301 4.500256 4.247713 2.743613 2.159106 3.426659 1.094062 4.535878 3.531713 3.922116 2.193120 3.452738 3.651732 3.981208 4.331008 0.000000 2.535759 3.244310 3.318664 1.020860 2.587490 3.746690 5.192871 6.173983 5.833021 2.079039 2.140974 7.495442 7.215781 7.949545 3.977875 4.102082 6.089863 5.434101 0.000000 7.243664 5.180027 5.904704 7.324722 8.256914 4.720448 3.447158 2.177972 3.924163 6.538028 7.039575 1.095702 3.441230 2.180797 4.801011 4.684999 2.503929 5.017680 8.309258 0.000000 7.615456 5.485005 4.882202 6.895114 6.763703 4.736439 3.440850 3.916953 2.176681 6.645171 6.037628 3.439702 1.095920 2.178787 5.488274 5.453204 5.015009 2.530589 7.860407 4.347095 0.000000 8.261060 6.080419 6.187006 8.013287 8.415237 5.459307 3.931719 3.441515 3.445184 7.430071 7.415341 2.180611 2.182097 1.095879 5.912884 5.723463 4.346286 4.362170 9.027956 2.513438 2.511582 0.000000 4.717205 4.606362 3.242456 2.606608 1.017482 4.460315 5.664512 6.950926 5.792889 3.941064 2.106182 8.118759 7.150016 8.206868 4.870546 5.563699 7.181835 5.013360 2.460292 9.094916 7.516118 9.234722 0.000000 5.567541 4.671227 2.526412 3.282450 1.018007 3.972026 4.928035 6.252659 4.881162 4.499049 2.051711 7.308812 6.173076 7.277252 4.337291 5.639333 6.616235 4.057770 3.593755 8.314864 6.479361 8.266516 1.750050 0.000000 C9H10N4O 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 0 180.12249999999995 AuxInfo=1/0/N:14,12,13,8,9,7,6,11,10,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.2,14.1/rA:24O1NN2NNCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s6;s7;s7;s1s2s4;s3s4s5;s8;s9;s12s13;s6;s2;s8;s9;s4;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3771285 0.4084416 0.3385337 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= 5460 NPrTT= 28290 LenC2= 5052 LenP2D= 17428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.05D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -642.109344164061 -641.968846449803 0.140497714258 -642.294852399635 -0.326005949832 -642.329751862669 -0.034899463034 -642.386062196998 -0.056310334330 -642.393512347892 -0.007450150893 -642.394856790851 -0.001344442960 -642.394920339035 -0.000063548184 -642.394936078825 -0.000015739790 -642.394894128986 0.000041949839 -642.394893971258 0.000000157729 -642.394894428644 -0.000000457386 -642.394894486798 -0.000000058154 -642.394894522308 -0.000000035510 -642.394894523873 -0.000000001565 -642.394894523897 -0.000000000024 -642.394894523894 0.000000000003 -642.394894523897 -0.000000000003 -642.394894524 18 6.393572234811e+02 -3.174914770718e+03 1.054721743597e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047429. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 2.95D+02 7.07D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 8.31D+01 1.25D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 3.25D-01 6.49D-02. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 1.98D-04 2.03D-03. 59 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 4.23D-08 2.15D-05. 7 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 3.53D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 7.39D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.205 4.495 122.159 0.178 -11.121 76.084 302.871 -0.237 235.206 -2.187 -30.692 136.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT948.400S Fri May 5 14:00:38 2017 -18.73522 -14.04452 -14.02892 -14.02481 -13.97984 -10.03348 -10.02026 -9.97921 -9.91661 -9.91021 -9.90964 -9.90852 -9.90725 -9.90232 -0.97031 -0.91720 -0.85925 -0.82634 -0.79794 -0.77695 -0.69776 -0.67574 -0.62964 -0.60850 -0.55009 -0.54476 -0.53663 -0.51188 -0.49009 -0.46925 -0.46647 -0.43866 -0.43546 -0.40870 -0.39692 -0.37948 -0.37280 -0.36890 -0.35814 -0.34096 -0.32363 -0.30747 -0.30132 -0.24573 -0.23603 -0.23031 -0.22675 -0.21763 -0.21038 -0.20034 -0.04381 -0.03940 -0.02992 0.01875 0.03836 0.07389 0.08475 0.08628 0.09621 0.09862 0.11963 0.12607 0.13213 0.14347 0.14753 0.15919 0.16453 0.17477 0.19287 0.19719 0.21762 0.23013 0.23312 0.24771 0.26449 0.27122 0.27803 0.28355 0.29358 0.30554 0.30635 0.31684 0.33412 0.33759 0.34799 0.35334 0.35780 0.36964 0.37742 0.38841 0.39448 0.40697 0.40925 0.41647 0.43325 0.43670 0.44718 0.46150 0.47797 0.48494 0.50177 0.50951 0.51827 0.53383 0.54470 0.57949 0.59731 0.60455 0.62247 0.64607 0.65506 0.68001 0.68573 0.69627 0.71772 0.72323 0.74052 0.76828 0.77827 0.79571 0.84709 0.86143 0.87523 0.88049 0.90545 0.91514 0.92405 0.95021 0.97248 0.98768 1.00782 1.02431 1.04657 1.06135 1.11897 1.14945 1.17784 1.22880 1.25648 1.32341 1.35214 1.36015 1.43077 1.49477 1.52035 1.64701 22.30681 22.38133 22.41613 22.53214 22.55519 22.61428 22.66093 22.68184 22.77707 31.41867 31.46928 31.47402 31.55170 41.54330 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 O N N N N C C C C C C C C C H H H H H H H H H H -0.266448 -0.409680 -0.101565 -0.438556 -0.631346 -0.253102 0.421288 -0.399089 -0.388614 0.196705 0.191174 -0.228864 -0.226590 -0.234681 0.247426 0.352111 0.237435 0.273728 0.329614 0.227314 0.226157 0.228973 0.310017 0.336592 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 O N N N N C C C C C C C C C -0.266448 -0.057568 -0.101565 -0.108942 0.015264 -0.005676 0.421288 -0.161654 -0.114885 0.196705 0.191174 -0.001550 -0.000433 -0.005708 0.00000 1.61114863e-01 1.19466564e+00 1.73306680e-01 1.74205105e+02 4.49473305e+00 1.22159040e+02 1.78259600e-01 -1.11207382e+01 7.60843687e+01 -6.9124 -0.0008 -0.0007 -0.0005 3.5390 11.4937 29.6653 63.8944 89.4743 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4372 63.8813 89.4719 145.1982 175.7565 231.8835 259.8660 300.0769 341.1911 348.6311 403.3641 465.8478 493.7340 513.2511 534.8449 542.3057 553.4623 586.8784 616.2767 623.2163 673.7620 705.0829 722.3844 739.6917 790.5910 838.8552 859.0906 910.2859 928.8884 964.0227 981.0552 984.6944 990.7646 1000.6554 1026.1074 1051.5331 1078.7821 1156.9496 1171.0038 1180.9302 1211.2338 1239.1318 1285.7177 1298.6656 1323.1317 1360.9506 1378.3407 1396.0958 1441.1882 1454.5361 1483.0151 1595.9826 1608.2962 1615.9096 1666.1297 1676.3812 2896.3366 3109.3098 3127.0340 3141.4132 3158.1990 3169.7210 3542.7721 3564.0541 3571.1555 3690.6552 4.2730 4.9599 4.9916 5.9662 5.3046 5.3997 5.6676 3.9719 1.2668 3.1152 2.8365 3.6740 2.5043 3.9335 1.2743 1.7554 1.9445 1.8241 6.4173 5.8317 5.8628 2.0100 6.6344 2.5550 2.8696 4.5062 1.2454 4.0658 1.8025 3.2870 1.6090 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