Gaussian 09 GINC-KIMIK2159 CBGUSER 000151001 EM64L-G09RevD.01 2-Sep-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 168.10849999999994 0 1 AuxInfo=1/0/N:8,9,11,12,5,7,13,6,10,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s7;s1s2s6;s8;s9;s4s11s12;s5;s5;s6;s8;s9;s11;s12;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31860.inp" -scrdir="/scratch/" chk=000151001.chk nprocshared=12 mem=21GB #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 000151001 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 10 25 10 6 21 22 13 23 24 6 7 14 15 10 16 8 9 11 17 12 18 13 19 13 20 1.3588 0.9809 1.2247 1.4652 1.0196 1.0194 1.4106 1.0113 1.0113 1.5357 1.5033 1.0988 1.0995 1.5195 1.0962 1.3888 1.3889 1.395 1.0864 1.3948 1.0865 1.3949 1.087 1.3947 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 21 13 13 23 6 6 6 7 7 14 3 3 3 5 5 10 5 5 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 4 4 11 1 3 3 3 4 4 4 5 5 5 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 25 21 22 22 23 24 24 7 14 15 14 15 15 5 10 16 10 16 16 8 9 9 11 17 17 12 18 18 2 6 6 13 19 19 13 20 20 11 12 12 111.8672 109.5474 109.5324 106.097 120.0352 120.031 119.9335 113.4424 109.8887 110.2428 108.9537 108.7147 105.2646 109.4944 106.7154 108.7001 111.2397 111.3155 109.2375 119.5629 119.5799 120.8573 119.5696 121.1674 119.2625 119.5701 121.0087 119.421 122.6308 112.2318 125.1244 119.9972 119.3054 120.6974 120.0057 119.3 120.6942 120.0015 119.9984 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 21 21 21 22 22 22 23 23 24 24 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 3 3 5 5 16 16 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 8 8 19 19 9 9 20 20 1 1 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 10 10 6 6 6 6 6 6 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 6 5 10 16 5 10 16 11 12 11 12 3 10 16 3 10 16 3 10 16 8 9 8 9 8 9 1 2 1 2 1 2 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 4 12 4 12 4 11 4 11 -0.6878 -179.4368 175.159 -64.3391 53.361 59.1735 179.6754 -62.6244 -179.9333 0.1052 -0.1153 179.9232 -179.236 63.0578 -59.0229 -57.0039 -174.7101 63.2092 58.5792 -59.127 178.7924 -90.0108 89.9972 147.2395 -32.7525 33.019 -146.973 145.1808 -33.5312 -95.4423 85.8457 27.8352 -150.8768 -179.994 -0.2526 -0.0021 179.7393 179.9918 -0.1537 -0.0001 179.8544 0.0031 179.9575 -179.7433 0.2111 0.0014 179.9553 -179.8555 0.0984 -179.9633 -0.0018 0.083 -179.9555 179.961 -0.0005 0.0078 -179.9537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4905 LenP2D= 17032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.09D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00246 0.00386 0.00534 0.01417 0.01551 0.01554 0.01631 0.01981 0.02152 0.02158 0.02161 0.02177 0.02191 0.02200 0.02220 0.02253 0.03561 0.04543 0.04905 0.05484 0.05684 0.06382 0.08751 0.13035 0.13844 0.15422 0.15814 0.15992 0.15997 0.16001 0.16010 0.16049 0.16240 0.16831 0.20064 0.21329 0.22071 0.22909 0.23344 0.24915 0.25084 0.25573 0.26118 0.27249 0.31456 0.33708 0.33903 0.33918 0.34466 0.35148 0.35165 0.35187 0.35295 0.38684 0.42250 0.42576 0.43304 0.44543 0.45552 0.45750 0.45829 0.46255 0.46517 0.47288 0.49071 0.51278 0.53887 0.98829 RFO step: Lambda=-2.78014055D-07. 1 2 3 0.00296023 0.00000370 0.00000000 0.00000240 0.00000086 0.00000086 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 2.65114 1.88349 2.36934 2.79483 1.93724 1.93932 2.64212 1.91863 1.91868 2.93211 2.87483 2.08839 2.09257 2.90698 2.08340 2.68176 2.68165 2.66216 2.07274 2.66183 2.07484 2.69235 2.07379 2.69345 2.07384 1.90849 1.99869 1.98020 1.96278 2.10966 2.10817 2.06535 1.98111 1.84937 1.88566 1.93861 1.92475 1.87994 1.92422 1.91800 1.89107 1.92961 1.91283 1.88731 2.12087 2.11067 2.05151 2.12170 2.07959 2.08189 2.12404 2.08236 2.07674 2.12708 1.94834 2.20489 2.10340 2.09211 2.08767 2.10101 2.09471 2.08745 2.10952 2.10895 2.06470 -0.02651 -3.09147 2.94753 -1.20443 0.85426 -1.04988 1.08135 3.14004 -3.14001 -0.00357 0.00262 3.13906 -3.03581 1.12302 -0.95574 -0.90374 -3.02809 1.17634 1.10708 -1.01728 -3.09603 -1.62696 1.49693 2.57448 -0.58481 0.49160 -2.66769 1.75032 -1.31049 -2.40484 0.81753 -0.31070 2.91167 3.12254 -0.01773 -0.00193 3.14099 -3.12187 0.02969 0.00270 -3.12893 -0.00081 3.13717 3.13946 -0.00574 -0.00074 -3.13491 3.13092 -0.00325 3.13935 0.00278 0.00136 -3.13521 -3.13859 -0.00202 -0.00439 3.13217 0.00027 0.00000 -0.00031 0.00000 -0.00008 -0.00001 0.00002 0.00000 0.00000 -0.00012 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00004 -0.00007 0.00004 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -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 0.00001 0.00001 0.00057 0.00001 -0.00036 0.00003 -0.00020 -0.00008 0.00001 0.00000 0.00000 -0.00047 0.00003 0.00003 0.00004 0.00002 0.00003 -0.00006 -0.00008 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00030 0.00018 -0.00004 0.00032 0.00002 0.00003 -0.00006 -0.00010 0.00055 -0.00002 0.00005 -0.00012 -0.00036 0.00011 0.00029 -0.00022 -0.00068 0.00050 0.00001 -0.00011 -0.00002 0.00012 -0.00005 -0.00005 0.00010 -0.00008 0.00009 -0.00002 0.00002 0.00018 -0.00019 -0.00004 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00006 -0.00030 -0.00053 0.00094 0.00035 0.00040 0.00153 0.00095 0.00100 0.00015 0.00038 -0.00072 -0.00048 0.00000 0.00001 0.00010 0.00038 0.00039 0.00048 0.00023 0.00024 0.00033 -0.00456 -0.00455 -0.00524 -0.00522 -0.00475 -0.00474 -0.00009 -0.00033 -0.00021 -0.00046 0.00001 -0.00024 0.00036 0.00088 0.00035 0.00087 -0.00038 -0.00028 -0.00037 -0.00027 0.00002 0.00011 -0.00050 -0.00040 0.00002 -0.00015 -0.00008 -0.00025 -0.00014 -0.00037 -0.00024 -0.00047 0.00012 0.00035 0.00029 0.00052 0.00016 0.00000 -0.00006 0.00006 0.00004 0.00006 0.00002 0.00000 0.00000 -0.00010 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00006 -0.00026 -0.00009 -0.00032 -0.00002 -0.00002 0.00004 0.00002 -0.00011 0.00011 -0.00005 0.00000 0.00003 0.00017 -0.00017 -0.00008 0.00016 -0.00003 -0.00006 0.00008 -0.00010 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00024 0.00022 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00020 0.00049 0.00003 0.00023 0.00002 -0.00078 -0.00057 -0.00079 0.00020 0.00003 -0.00001 -0.00018 0.00091 0.00090 0.00090 0.00079 0.00078 0.00077 0.00082 0.00081 0.00080 -0.00018 -0.00016 -0.00002 0.00000 -0.00002 0.00000 -0.00174 -0.00142 -0.00153 -0.00121 -0.00151 -0.00119 0.00002 -0.00006 0.00001 -0.00008 0.00002 -0.00003 0.00004 -0.00001 -0.00007 -0.00004 0.00001 0.00004 -0.00002 0.00002 0.00003 0.00007 -0.00007 0.00009 -0.00010 0.00006 0.00012 -0.00005 0.00007 -0.00009 0.00074 0.00001 -0.00042 0.00010 -0.00015 -0.00001 0.00003 0.00000 0.00000 -0.00057 0.00006 0.00002 0.00005 0.00000 0.00004 -0.00008 -0.00009 0.00001 -0.00003 0.00001 -0.00001 -0.00004 -0.00002 -0.00005 -0.00002 -0.00036 -0.00008 -0.00014 0.00000 0.00001 0.00001 -0.00002 -0.00008 0.00044 0.00009 0.00000 -0.00012 -0.00033 0.00028 0.00013 -0.00030 -0.00052 0.00047 -0.00005 -0.00002 -0.00012 0.00014 -0.00007 -0.00004 0.00011 -0.00008 0.00009 -0.00001 0.00002 -0.00006 0.00003 -0.00004 0.00006 -0.00001 -0.00003 0.00000 0.00003 -0.00004 -0.00003 0.00007 -0.00010 -0.00004 0.00097 0.00058 0.00042 0.00076 0.00037 0.00021 0.00034 0.00041 -0.00073 -0.00066 0.00091 0.00091 0.00100 0.00117 0.00117 0.00126 0.00105 0.00105 0.00114 -0.00474 -0.00471 -0.00525 -0.00522 -0.00477 -0.00474 -0.00183 -0.00176 -0.00174 -0.00167 -0.00151 -0.00143 0.00039 0.00082 0.00036 0.00079 -0.00036 -0.00031 -0.00033 -0.00028 -0.00006 0.00007 -0.00049 -0.00036 0.00000 -0.00013 -0.00005 -0.00018 -0.00021 -0.00028 -0.00034 -0.00041 0.00024 0.00031 0.00037 0.00043 2.65188 1.88349 2.36891 2.79492 1.93708 1.93931 2.64215 1.91863 1.91868 2.93154 2.87489 2.08841 2.09262 2.90698 2.08344 2.68168 2.68156 2.66217 2.07271 2.66184 2.07483 2.69231 2.07377 2.69340 2.07382 1.90813 1.99861 1.98006 1.96279 2.10967 2.10818 2.06534 1.98103 1.84981 1.88575 1.93862 1.92464 1.87961 1.92450 1.91813 1.89077 1.92909 1.91330 1.88727 2.12085 2.11056 2.05165 2.12163 2.07954 2.08201 2.12396 2.08245 2.07673 2.12710 1.94828 2.20492 2.10336 2.09217 2.08766 2.10098 2.09471 2.08748 2.10947 2.10892 2.06478 -0.02661 -3.09151 2.94849 -1.20385 0.85468 -1.04912 1.08172 3.14025 -3.13967 -0.00316 0.00189 3.13840 -3.03490 1.12393 -0.95474 -0.90256 -3.02692 1.17759 1.10813 -1.01622 -3.09490 -1.63170 1.49222 2.56923 -0.59003 0.48683 -2.67243 1.74849 -1.31224 -2.40658 0.81587 -0.31221 2.91024 3.12293 -0.01691 -0.00157 -3.14141 -3.12223 0.02938 0.00237 -3.12920 -0.00086 3.13725 3.13897 -0.00610 -0.00075 -3.13504 3.13086 -0.00343 3.13914 0.00250 0.00102 -3.13562 -3.13835 -0.00171 -0.00403 3.13261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000042 0.008461 0.002961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.195527e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 10 25 10 6 21 22 13 23 24 6 7 14 15 10 16 8 9 11 17 12 18 13 19 13 20 1.4029 0.9967 1.2538 1.479 1.0251 1.0262 1.3982 1.0153 1.0153 1.5516 1.5213 1.1051 1.1073 1.5383 1.1025 1.4191 1.4191 1.4088 1.0968 1.4086 1.098 1.4247 1.0974 1.4253 1.0974 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 21 13 13 23 6 6 6 7 7 14 3 3 3 5 5 10 5 5 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 4 4 11 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 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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 25 25 21 21 21 22 22 22 23 23 24 24 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 3 3 5 5 16 16 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 8 8 19 19 9 9 20 1 1 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 10 10 6 6 6 6 6 6 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 6 5 10 16 5 10 16 11 12 11 12 3 10 16 3 10 16 3 10 16 8 9 8 9 8 9 1 2 1 2 1 2 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 4 12 4 12 4 11 4 -1.5186 -177.1283 168.8807 -69.009 48.9456 -60.1537 61.9566 179.9112 -179.9095 -0.2048 0.15 179.8547 -173.9391 64.3443 -54.7597 -51.7803 -173.4969 67.3991 63.431 -58.2856 -177.3896 -93.2179 85.7679 147.507 -33.5072 28.1668 -152.8474 100.2861 -75.0854 -137.7873 46.8412 -17.8019 166.8266 178.9085 -1.0158 -0.1103 -180.0346 -178.8701 1.7009 0.1548 -179.2742 -0.0463 179.7468 179.8779 -0.329 -0.0426 -179.617 179.3882 -0.1862 179.8714 0.1595 0.0778 -179.6342 -179.828 -0.1159 -0.2518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:8,9,11,12,5,7,13,6,10,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s7;s1s2s6;s8;s9;s4s11s12;s5;s5;s6;s8;s9;s11;s12;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267418 0.000000 3.532209 2.761896 0.000000 5.783105 7.254813 7.873533 0.000000 3.268120 3.252055 2.450916 5.691603 0.000000 2.391183 2.439320 1.465164 6.458060 1.535739 0.000000 3.224516 3.922820 3.807653 4.188296 1.503307 2.540736 0.000000 3.257303 3.863513 4.623050 3.705434 2.499789 3.358909 1.388824 0.000000 3.980734 5.114457 4.613671 3.705187 2.500077 3.359076 1.388911 2.415912 0.000000 1.358843 1.224730 2.395046 6.441744 2.521533 1.519499 3.056679 3.257827 4.088316 0.000000 4.037665 5.034610 5.933562 2.429664 3.781667 4.586851 2.405579 1.394953 2.789659 4.397566 0.000000 4.640972 6.047914 5.926175 2.429413 3.781773 4.586903 2.405564 2.789657 1.394843 5.043689 2.415837 0.000000 4.665535 6.014380 6.486905 1.410592 4.281011 5.090920 2.777704 2.416055 2.415850 5.172164 1.394906 1.394660 0.000000 4.209489 4.196724 2.678357 6.137179 1.098769 2.171149 2.130783 3.336122 2.628445 3.469767 4.491947 3.994491 4.752894 0.000000 3.736263 3.085942 2.696462 6.133445 1.099538 2.176233 2.128291 2.625340 3.333636 2.766768 3.991028 4.488665 4.749308 1.747119 0.000000 2.466983 3.251143 2.092423 6.359823 2.187243 1.096195 2.812049 3.795599 3.190074 2.146659 4.822948 4.362390 5.056892 2.546790 3.093745 0.000000 3.259538 3.283679 4.512432 4.573986 2.719202 3.433713 2.161247 1.086440 3.405386 3.021212 2.146594 3.876025 3.395583 3.680695 2.450095 4.113765 0.000000 4.462793 5.547205 4.490429 4.575312 2.716889 3.428611 2.159708 3.404374 1.086487 4.468436 3.876104 2.148236 3.396477 2.451008 3.677411 3.055112 4.310099 0.000000 4.542869 5.397440 6.688327 2.670603 4.646014 5.382946 3.387026 2.147507 3.876590 4.948716 1.086989 3.405532 2.162269 5.431181 4.683137 5.702133 2.458063 4.963056 0.000000 5.474887 7.012113 6.676392 2.670291 4.646240 5.382702 3.387099 3.876705 2.147448 5.947397 3.405661 1.087107 2.162112 4.686728 5.428217 4.995883 4.963101 2.460564 4.311720 0.000000 3.601647 2.923012 1.019560 8.471463 3.341818 2.045931 4.569179 5.338867 5.293844 2.619646 6.593097 6.556619 7.121169 3.598787 3.653148 2.338043 5.217676 5.129530 7.319974 7.260854 0.000000 4.332095 3.755742 1.019435 8.143990 2.639858 2.045660 4.043518 5.063457 4.640597 3.296746 6.348159 6.016203 6.751012 2.428401 2.982700 2.395496 5.087748 4.304189 7.191383 6.662500 1.629452 0.000000 6.424697 8.021897 8.417024 1.011337 6.259342 7.008062 4.775433 4.518260 4.022701 7.123229 3.342994 2.635131 2.107291 6.578739 6.803606 6.781888 5.459218 4.719125 3.677738 2.444102 8.993864 8.603556 0.000000 6.122275 7.497438 8.420830 1.011331 6.259287 7.008067 4.775406 4.022921 4.518000 6.805829 2.635270 3.342705 2.107243 6.807319 6.574963 7.004350 4.717310 5.460298 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.80466 -18.75369 -13.99706 -13.97398 -10.02442 -9.93851 -9.93845 -9.89438 -9.89121 -9.88977 -9.88880 -9.88847 -9.88800 -1.02840 -0.93978 -0.83227 -0.82432 -0.76801 -0.70211 -0.67345 -0.65086 -0.60664 -0.55687 -0.54547 -0.51906 -0.47358 -0.47096 -0.45624 -0.43656 -0.42183 -0.40140 -0.39543 -0.39056 -0.38183 -0.37082 -0.36867 -0.35103 -0.33739 -0.32456 -0.31474 -0.29570 -0.29349 -0.27270 -0.25662 -0.22266 -0.21807 -0.18222 -0.16458 -0.03905 -0.02605 -0.00385 0.04593 0.06189 0.06809 0.09668 0.10755 0.11252 0.12721 0.13526 0.13847 0.14616 0.16402 0.16690 0.17089 0.18279 0.19373 0.19494 0.21317 0.22038 0.23605 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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 H 1S 2S 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 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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|25 H 1S|2S 1.13230 0.85940 0.95242 0.87210 1.22244 1.05268 1.19918 0.44237 0.24064 0.41906 1.13249 0.85918 0.97732 0.83307 1.06173 1.24848 1.08420 0.31512 0.36061 0.32089 1.15943 0.83091 0.84661 0.82190 0.92873 0.96809 1.15846 0.17495 0.18651 0.45288 1.15902 0.83143 0.80870 0.75703 0.97408 1.03898 1.14291 0.24288 0.30251 0.45019 1.17422 0.81410 0.72382 0.69269 0.87720 0.91745 0.90236 0.10103 0.22950 0.18343 1.17432 0.81409 0.73811 0.56593 0.83093 0.85190 0.93502 -0.00425 0.12249 0.16562 1.17428 0.81400 0.75096 0.35209 0.89270 0.89210 0.84740 -0.11839 -0.15727 0.01465 1.17435 0.81400 0.75337 0.53190 0.91574 0.88979 0.83134 0.11164 0.14293 0.23103 1.17435 0.81400 0.75203 0.53510 0.91106 0.89828 0.82567 0.08986 0.21991 0.20382 1.17460 0.81387 0.81236 0.20868 0.76278 0.92793 0.76802 0.14308 0.12938 0.12473 1.17427 0.81410 0.74426 0.52551 0.91347 0.89752 0.84818 0.13439 0.19452 0.19454 1.17427 0.81411 0.74497 0.51740 0.92028 0.88572 0.85263 0.18020 0.11140 0.22382 1.17441 0.81407 0.77021 0.28874 0.82735 0.90332 0.84633 -0.05319 -0.11491 0.03252 0.51692 0.27039 0.51226 0.23545 0.51990 0.22768 0.52108 0.22945 0.52187 0.24456 0.52028 0.25808 0.52020 0.26038 0.51090 0.22892 0.51097 0.22973 0.49835 0.20286 0.49831 0.20230 0.47897 0.14583 -3.2290 -0.5434 -2.7306 4.2635 -69.8652 -65.3399 -78.4062 -10.0956 -7.0017 2.3187 1.3386 5.8639 -7.2024 -10.0956 -7.0017 2.3187 -109.7211 14.4605 3.3763 1.7296 -6.2205 -58.5311 0.0701 3.5198 -11.3170 -13.5706 -2379.1602 -537.7641 -295.2270 -145.0308 -64.7704 -6.1904 -23.6412 1.0545 -3.3180 -495.3899 -501.7992 -140.1880 32.3008 -33.6025 18.2499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,9,11,12,5,7,13,6,10,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s7;s1s2s6;s8;s9;s4s11s12;s5;s5;s6;s8;s9;s11;s12;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323317 0.000000 3.290826 3.159728 0.000000 6.746312 6.822132 7.985439 0.000000 3.657817 3.018203 2.486623 5.794398 0.000000 2.434277 2.494742 1.478958 6.554228 1.551604 0.000000 3.928355 3.531854 3.853789 4.273264 1.521292 2.570007 0.000000 4.185116 3.396970 4.770474 3.740421 2.566200 3.462301 1.419126 0.000000 4.632354 4.783635 4.640559 3.739325 2.558804 3.389012 1.419066 2.426956 0.000000 1.402923 1.253799 2.470219 6.543523 2.539727 1.538305 3.092474 3.373700 4.116117 0.000000 5.046889 4.559003 6.078128 2.455325 3.866351 4.693575 2.468099 1.408755 2.813346 4.514366 0.000000 5.426483 5.676600 5.976129 2.455438 3.862241 4.639719 2.469505 2.816066 1.408578 5.097812 2.446781 0.000000 5.624584 5.600724 6.613390 1.398152 4.396254 5.199776 2.875115 2.460236 2.458905 5.282830 1.424730 1.425311 0.000000 4.482251 4.026422 2.614295 6.279858 1.105126 2.138184 2.178234 3.421965 2.732093 3.461788 4.606537 4.116712 4.905915 0.000000 4.074309 2.748243 2.741875 6.273550 1.107340 2.167456 2.169869 2.708003 3.428034 2.741655 4.098524 4.610781 4.899306 1.786655 0.000000 2.439268 3.326507 2.104633 6.367868 2.184137 1.102490 2.782919 3.828641 3.142482 2.153517 4.852425 4.327405 5.078165 2.512237 3.082099 0.000000 4.145534 2.792388 4.697647 4.620252 2.769571 3.550874 2.175653 1.096848 3.423658 3.164582 2.167782 3.912896 3.448499 3.743331 2.497667 4.172684 0.000000 4.932749 5.303728 4.465706 4.617906 2.760714 3.430145 2.178242 3.425742 1.097957 4.474572 3.911220 2.165326 3.446674 2.536621 3.760586 2.988161 4.336427 0.000000 5.595389 4.919115 6.868498 2.695591 4.739916 5.512639 3.456730 2.174566 3.910709 5.095999 1.097404 3.444372 2.186186 5.551836 4.794451 5.757276 2.491803 5.008583 0.000000 6.197578 6.676693 6.708190 2.695324 4.734251 5.431937 3.458716 3.913451 2.176027 5.997513 3.444210 1.097430 2.186593 4.818243 5.561505 4.957792 5.010289 2.489721 4.356262 0.000000 3.232121 3.599009 1.025141 8.624631 3.407917 2.120492 4.656018 5.553384 5.330525 2.808890 6.802880 6.620805 7.287658 3.531000 3.728219 2.398311 5.490176 5.088202 7.581144 7.289745 0.000000 3.785885 3.013428 1.026246 8.396773 2.742169 2.109225 4.192827 4.926522 5.182284 2.740562 6.305996 6.509680 7.011821 2.938657 2.568639 2.990796 4.645062 5.123149 7.000197 7.325335 1.705260 0.000000 7.338322 7.617340 8.517507 1.015297 6.374209 7.103955 4.872935 4.563376 4.072564 7.219719 3.377779 2.673045 2.107736 6.737959 6.958887 6.788825 5.514264 4.777488 3.707815 2.480518 9.121089 9.007933 0.000000 7.142334 7.061396 8.568030 1.015323 6.375113 7.128427 4.871596 4.071947 4.561317 6.936857 2.671941 3.377524 2.106899 6.959325 6.725631 7.036653 4.778847 5.511526 2.479714 3.707501 9.215402 8.903256 1.743641 0.000000 0.996698 2.398560 4.082028 7.034612 4.410416 3.302469 4.578324 4.555397 5.361476 1.971838 5.308415 6.019749 6.009679 5.322264 4.666210 3.423727 4.362140 5.781247 5.677223 6.826693 3.992583 4.416733 7.686880 7.303563 0.000000 1.5652303 0.4191219 0.3840996 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4882 LenP2D= 16830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.48D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.013723212657 -609.021000246196 -0.007277033538 -609.214229545011 -0.193229298815 -608.476531366987 0.737698178024 -609.247621909033 -0.771090542046 -609.322687587456 -0.075065678423 -609.323795154681 -0.001107567226 -609.323883300907 -0.000088146225 -609.323898725010 -0.000015424103 -609.323900576117 -0.000001851107 -609.323847453053 0.000053123064 -609.323847737829 -0.000000284776 -609.323847673009 0.000000064820 -609.323847788885 -0.000000115876 -609.323847799403 -0.000000010518 -609.323847799859 -0.000000000457 -609.323847799901 -0.000000000042 -609.323847799902 -0.000000000001 -609.323847799907 -0.000000000005 -609.323847800 19 6.071787148178e+02 -2.986720248299e+03 9.886626812455e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73182460. IVT= 92520 IEndB= 92520 NGot= 2818572288 MDV= 2747251689 LenX= 2747251689 LenY= 2747227532 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27038396e+00 -2.13782764e-01 -1.07429354e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019089728 -0.002097059 -0.025048171 0.021278161 0.022514813 0.024862603 0.009441922 -0.008386586 0.001555111 0.009719476 -0.003545034 0.001961873 -0.005719263 -0.000390638 0.007526174 0.008327445 -0.001604526 0.000805534 0.026367233 -0.012145064 0.005362135 -0.009529211 0.010359034 0.003135898 -0.011015610 -0.002259470 -0.006710861 -0.004367669 -0.021009101 -0.003479921 0.007696047 0.012859797 0.010915077 0.000826053 -0.016054877 -0.010228740 -0.034653196 0.012530006 -0.006845583 0.004002637 -0.006215444 -0.003878271 0.008111011 0.002959987 0.001075983 -0.015100760 0.002733624 -0.008131609 0.005202133 0.002119086 0.004152654 0.003164838 -0.005730004 -0.001737220 -0.003931957 0.005539411 0.002191050 -0.005737314 -0.002325218 -0.003585572 0.011514912 0.007227904 -0.001973072 -0.001209732 -0.011052732 0.006469673 -0.003482186 -0.000062758 -0.001444740 -0.002943105 0.002296617 0.000283403 0.001127863 0.011738233 0.002766593 0.034653196 0.010338859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -609.345436646061 -609.345767566606 -0.000330920545 -609.345764209543 0.000003357063 -609.345770599696 -0.000006390153 -609.345704218460 0.000066381236 -609.345701256649 0.000002961811 -609.345704582447 -0.000003325799 -609.345704650675 -0.000000068228 -609.345704670664 -0.000000019988 -609.345704670989 -0.000000000325 -609.345704671022 -0.000000000033 -609.345704671016 0.000000000006 -609.345704671 12 6.063851971709e+02 -2.953886462870e+03 9.727800677755e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73182460. IVT= 92520 IEndB= 92520 NGot= 2818572288 MDV= 2747251689 LenX= 2747251689 LenY= 2747227532 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= 11935 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 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 -18.808069 -18.762322 -14.001789 -13.987131 -10.028297 -9.945285 -9.942751 -9.893754 -9.893674 -9.893358 -9.891466 -9.890414 -9.890029 -1.011385 -0.931063 -0.833095 -0.817470 -0.755005 -0.693910 -0.663071 -0.644216 -0.600047 -0.547587 -0.538961 -0.510987 -0.472191 -0.466625 -0.461789 -0.441610 -0.416048 -0.407315 -0.400681 -0.386531 -0.370062 -0.363951 -0.359279 -0.342053 -0.335422 -0.322073 -0.311755 -0.300209 -0.284485 -0.271632 -0.256318 -0.236472 -0.213335 -0.189740 -0.162636 -0.050600 -0.025020 -0.008443 0.040071 0.061487 0.071201 0.101925 0.105804 0.109743 0.121399 0.123494 0.136741 0.146658 0.162921 0.165573 0.169505 0.175371 0.188104 0.192436 0.207707 0.225456 0.228222 0.231062 0.246923 0.269504 0.283392 0.296536 0.315623 0.318093 0.322566 0.336619 0.351897 0.360231 0.363343 0.374365 0.381055 0.385205 0.391248 0.398146 0.420591 0.429116 0.436034 0.450080 0.455631 0.461320 0.468408 0.477757 0.484061 0.503529 0.508920 0.531708 0.549761 0.565394 0.570282 0.596877 0.626955 0.639631 0.655264 0.668703 0.687849 0.705650 0.718438 0.741638 0.765233 0.780730 0.807175 0.826069 0.829591 0.861051 0.884444 0.912376 0.919963 0.948065 0.955808 0.966079 0.983817 0.994448 1.019896 1.045326 1.064279 1.107669 1.131074 1.153428 1.189621 1.215190 1.222254 1.352667 1.363511 1.419698 1.440029 1.488768 1.643756 1.710243 22.309947 22.407263 22.542820 22.590410 22.599658 22.654609 22.684554 22.720850 22.796679 31.466394 31.498435 41.459820 41.544836 29.116107 29.117155 22.047225 22.049212 15.957433 15.958841 15.958043 15.956790 15.954744 15.955568 15.955133 15.954892 15.955106 2.508989 2.852919 1.847556 1.776823 1.543604 1.579300 1.590435 1.747591 1.674407 1.371439 1.729519 1.580636 1.274809 1.240084 1.398946 1.501911 1.549521 2.114764 1.389682 1.422888 1.390788 1.423198 1.459032 1.735680 1.520193 1.326063 1.326853 1.549100 1.401092 2.350137 1.272783 2.344076 1.132503 1.827105 1.501925 2.311770 1.374179 1.586612 1.530057 1.279914 1.318972 1.328909 1.403677 1.183960 1.397646 1.222092 2.247639 1.177761 1.305154 1.349791 1.377911 1.412673 1.575715 1.757585 1.464633 1.775046 1.087982 1.485825 1.201376 1.852853 1.407522 1.108929 1.354710 1.423596 1.297631 1.461027 1.579126 1.858097 1.716150 1.965097 1.958954 1.841862 2.134564 1.671665 1.944161 1.737380 2.256513 2.334106 2.031543 2.336586 2.693003 2.135862 2.167871 1.702835 2.256440 2.031499 2.012733 2.152173 2.217723 2.752386 2.298425 3.179324 2.409774 2.411002 1.884402 2.315260 2.259928 2.425684 2.377419 2.438813 2.765991 3.042425 2.665673 2.677001 2.808774 3.116907 3.054118 2.954829 2.926031 3.005931 2.779031 2.830025 2.986923 2.934489 3.005511 2.821822 2.627188 2.667354 2.765184 2.731109 2.762249 3.087005 2.756289 3.363995 3.185094 3.185393 4.743382 5.178627 57.412052 57.405508 57.409860 57.407831 57.398637 57.393910 57.383403 57.397526 57.382688 80.072766 80.070978 105.853765 105.841790 6.063851971709D+02 PT3821.400S Sat Sep 2 19:15:46 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 25 O O N N C C C C C C C C C H H H H H H H H H H H H -0.392600 -0.193081 -0.528464 -0.707731 -0.615789 -0.194148 0.537473 -0.396095 -0.424087 0.134552 -0.440771 -0.424792 0.511160 0.212694 0.252286 0.252417 0.249470 0.233571 0.221641 0.219425 0.260177 0.259305 0.298791 0.299389 0.375205 0.00000 -9.94528 -9.94275 -9.89375 -9.89367 -9.89336 -9.89147 -9.89041 -9.89003 -1.01139 -0.93106 -0.83309 -0.81747 -0.75500 -0.69391 -0.66307 -0.64422 -0.60005 -0.54759 -0.53896 -0.51099 -0.47219 -0.46662 -0.46179 -0.44161 -0.41605 -0.40731 -0.40068 -0.38653 -0.37006 -0.36395 -0.35928 -0.34205 -0.33542 -0.32207 -0.31176 -0.30021 -0.28449 -0.27163 -0.25632 -0.23647 -0.21334 -0.18974 -0.16264 -0.05060 -0.02502 -0.00844 0.04007 0.06149 0.07120 0.10193 0.10580 0.10974 0.12140 0.12349 0.13674 0.14666 0.16292 0.16557 0.16950 0.17537 0.18810 0.19244 0.20771 0.22546 0.22822 0.23106 0.24692 0.26950 0.28339 0.29654 0.31562 0.31809 0.32257 0.33662 0.35190 0.36023 0.36334 0.37436 0.38106 0.38521 0.39125 0.39815 0.42059 0.42912 0.43603 0.45008 0.45563 0.46132 0.46841 0.47776 0.48406 0.50353 0.50892 0.53171 0.54976 0.56539 0.57028 0.59688 0.62696 0.63963 0.65526 0.66870 0.68785 0.70565 0.71844 0.74164 0.76523 0.78073 0.80717 0.82607 0.82959 0.86105 0.88444 0.91238 0.91996 0.94807 0.95581 0.96608 0.98382 0.99445 1.01990 1.04533 1.06428 1.10767 1.13107 1.15343 1.18962 1.21519 1.22225 1.35267 1.36351 1.41970 1.44003 1.48877 1.64376 1.71024 22.30995 22.40726 22.54282 22.59041 22.59966 22.65461 22.68455 22.72085 22.79668 31.46639 31.49843 41.45982 41.54484 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 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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 H 1S|2S|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|25 H 1S|2S 1.13239 0.85934 0.95633 0.88799 1.25798 1.04641 1.13510 0.51291 0.25861 0.36725 1.13253 0.85916 0.97583 0.85206 1.02842 1.22519 1.12253 0.38116 0.37488 0.30152 1.15933 0.83114 0.83617 0.77327 0.92169 1.19212 0.95700 0.18021 0.55971 0.14211 1.15902 0.83143 0.80933 0.75500 0.97713 1.05263 1.12710 0.23545 0.32369 0.42688 1.17426 0.81415 0.72176 0.69293 0.86380 0.92285 0.89246 0.10030 0.23907 0.16567 1.17439 0.81409 0.73699 0.57387 0.81483 0.82128 0.95243 0.02255 0.06670 0.22549 1.17435 0.81407 0.74799 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0.236020 0.220864 0.267423 0.249810 0.226741 0.213585 0.211625 0.282888 0.279980 0.301583 0.302387 0.371150 0.00000 -5.99774370e-01 3.75359851e-01 -5.95096110e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5245 0.9541 -1.5126 2.3499 -54.2499 -74.2314 -78.3670 -3.5733 -0.0828 0.1259 14.6995 -5.2820 -9.4176 -3.5733 -0.0828 0.1259 -47.6725 40.3815 8.5799 -11.2696 26.6999 -27.4903 4.3442 2.8353 -10.9090 -24.2990 -2093.4591 -602.1357 -373.6299 -83.0472 106.3802 86.7879 -40.1497 67.4048 -7.0717 -553.4763 -510.0944 -145.6593 3.7892 -20.9881 5.1034 0 -609.3457047 6.599E-9 8.423E-5 10.9287488,-3.9270049,-7.0017438,-2.656673,-0.0615497,0.0935981 C01 [X(C9H12N2O2)] -0.5997744 0.3753599 -0.5950961 @ 0.000011434 0.000105497 -0.000269861 -0.000045132 -0.000182460 -0.000243574 0.000062598 -0.000013350 -0.000091292 -0.000015005 0.000008571 -0.000011208 0.000081220 0.000082898 -0.000116330 -0.000082338 -0.000052402 0.000128095 -0.000078667 0.000020119 -0.000022009 0.000016187 -0.000014368 0.000033765 0.000073440 -0.000002893 0.000001096 -0.000003833 0.000060272 0.000500167 -0.000021464 -0.000005210 -0.000008824 -0.000039134 0.000023196 0.000008903 0.000051712 -0.000035651 -0.000002242 -0.000002946 0.000001289 0.000049421 0.000010380 -0.000000949 0.000021666 0.000037612 0.000008710 -0.000024719 -0.000004166 -0.000002394 -0.000019183 -0.000001885 0.000005349 -0.000002033 -0.000003075 -0.000005804 -0.000008434 0.000013157 0.000001959 -0.000006611 -0.000045435 -0.000003704 0.000061926 -0.000010432 0.000014678 -0.000001820 0.000000071 -0.000007316 -0.000001501 -0.000003450 -0.000010841 -0.000000358 -0.000000848 0.000004805 0.000024962 168.10849999999994 AuxInfo=1/0/N:8,9,11,12,5,7,13,6,10,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s7;s1s2s6;s8;s9;s4s11s12;s5;s5;s6;s8;s9;s11;s12;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000151001 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:8,9,11,12,5,7,13,6,10,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s7;s1s2s6;s8;s9;s4s11s12;s5;s5;s6;s8;s9;s11;s12;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30245.inp" -scrdir="/scratch/" chk=000151001-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151001 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 2 2 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 (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| 0.000522 0.000095 0.101848 0.018801 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.277574e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 765.3755054284 154 360 154 48 48 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 25 25 25 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 0 168.10849999999994 AuxInfo=1/0/N:8,9,11,12,5,7,13,6,10,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s7;s1s2s6;s8;s9;s4s11s12;s5;s5;s6;s8;s9;s11;s12;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323316 0.000000 3.290825 3.159728 0.000000 6.746312 6.822132 7.985439 0.000000 3.657816 3.018203 2.486623 5.794398 0.000000 2.434277 2.494742 1.478958 6.554229 1.551604 0.000000 3.928355 3.531854 3.853788 4.273264 1.521292 2.570007 0.000000 4.185116 3.396971 4.770475 3.740421 2.566201 3.462301 1.419127 0.000000 4.632353 4.783635 4.640559 3.739325 2.558803 3.389012 1.419066 2.426957 0.000000 1.402923 1.253799 2.470219 6.543523 2.539727 1.538305 3.092474 3.373700 4.116117 0.000000 5.046889 4.559003 6.078128 2.455326 3.866350 4.693575 2.468099 1.408754 2.813346 4.514366 0.000000 5.426483 5.676600 5.976129 2.455438 3.862241 4.639719 2.469505 2.816066 1.408579 5.097811 2.446781 0.000000 5.624584 5.600725 6.613390 1.398152 4.396254 5.199776 2.875115 2.460236 2.458905 5.282830 1.424730 1.425311 0.000000 4.482249 4.026421 2.614294 6.279859 1.105126 2.138183 2.178233 3.421966 2.732093 3.461787 4.606537 4.116712 4.905916 0.000000 4.074309 2.748242 2.741875 6.273551 1.107340 2.167456 2.169869 2.708004 3.428034 2.741655 4.098524 4.610782 4.899307 1.786655 0.000000 2.439268 3.326507 2.104632 6.367869 2.184137 1.102490 2.782919 3.828642 3.142482 2.153517 4.852425 4.327406 5.078166 2.512237 3.082099 0.000000 4.145533 2.792388 4.697647 4.620253 2.769571 3.550874 2.175654 1.096848 3.423659 3.164581 2.167783 3.912896 3.448500 3.743332 2.497667 4.172684 0.000000 4.932749 5.303728 4.465706 4.617907 2.760715 3.430145 2.178242 3.425743 1.097958 4.474572 3.911221 2.165327 3.446675 2.536621 3.760587 2.988161 4.336428 0.000000 5.595389 4.919115 6.868498 2.695591 4.739916 5.512639 3.456730 2.174565 3.910709 5.095999 1.097403 3.444372 2.186185 5.551836 4.794451 5.757276 2.491803 5.008583 0.000000 6.197578 6.676693 6.708190 2.695324 4.734251 5.431937 3.458716 3.913451 2.176027 5.997512 3.444210 1.097430 2.186592 4.818243 5.561505 4.957792 5.010290 2.489721 4.356261 0.000000 3.232121 3.599009 1.025141 8.624632 3.407917 2.120492 4.656018 5.553385 5.330525 2.808891 6.802880 6.620806 7.287658 3.530999 3.728219 2.398311 5.490176 5.088202 7.581144 7.289745 0.000000 3.785885 3.013428 1.026246 8.396774 2.742169 2.109225 4.192827 4.926523 5.182284 2.740562 6.305996 6.509680 7.011822 2.938657 2.568639 2.990796 4.645062 5.123150 7.000197 7.325335 1.705261 0.000000 7.338322 7.617340 8.517506 1.015296 6.374209 7.103955 4.872935 4.563376 4.072564 7.219718 3.377778 2.673045 2.107736 6.737959 6.958887 6.788825 5.514264 4.777489 3.707814 2.480518 9.121089 9.007933 0.000000 7.142334 7.061395 8.568029 1.015322 6.375112 7.128427 4.871596 4.071946 4.561316 6.936856 2.671941 3.377523 2.106898 6.959325 6.725630 7.036653 4.778847 5.511525 2.479713 3.707500 9.215402 8.903256 1.743640 0.000000 0.996698 2.398560 4.082027 7.034612 4.410416 3.302469 4.578324 4.555397 5.361476 1.971838 5.308415 6.019749 6.009679 5.322263 4.666209 3.423727 4.362140 5.781247 5.677222 6.826693 3.992583 4.416733 7.686879 7.303562 0.000000 C9H12N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:8,9,11,12,5,7,13,6,10,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s7;s1s2s6;s8;s9;s4s11s12;s5;s5;s6;s8;s9;s11;s12;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5652304 0.4191219 0.3840996 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= 5253 NPrTT= 26874 LenC2= 4882 LenP2D= 16830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.48D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.053284662955 -609.043475895513 0.009808767441 -609.229452381527 -0.185976486013 -608.541947417523 0.687504964003 -609.280052841529 -0.738105424005 -609.344212008972 -0.064159167443 -609.345534975657 -0.001322966685 -609.345693210786 -0.000158235129 -609.345714463849 -0.000021253063 -609.345717437448 -0.000002973599 -609.345726448958 -0.000009011510 -609.345726563980 -0.000000115022 -609.345726554033 0.000000009947 -609.345726649794 -0.000000095760 -609.345726660455 -0.000000010662 -609.345726660883 -0.000000000427 -609.345726660900 -0.000000000018 -609.345726660912 -0.000000000012 -609.345726661 18 6.063851277234e+02 -2.953886498380e+03 9.727801385678e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 2818572288 MDV= 2747252049 LenX= 2747252049 LenY= 2747227892 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.73D+02 1.21D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 6.52D+01 2.40D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 2.46D-01 5.96D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 8.29D-05 1.68D-03. 50 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.09D-08 1.04D-05. 5 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 6.31D-13 8.14D-08. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 3.16D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.475 17.083 109.991 13.847 -12.240 90.317 255.185 41.522 211.145 39.831 -47.203 181.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT747.600S Sat Sep 2 19:17:26 2017 -18.80807 -18.76232 -14.00178 -13.98713 -10.02830 -9.94529 -9.94275 -9.89376 -9.89367 -9.89336 -9.89146 -9.89041 -9.89003 -1.01138 -0.93106 -0.83309 -0.81747 -0.75501 -0.69391 -0.66307 -0.64422 -0.60005 -0.54759 -0.53896 -0.51099 -0.47219 -0.46663 -0.46179 -0.44161 -0.41605 -0.40731 -0.40068 -0.38653 -0.37006 -0.36395 -0.35928 -0.34205 -0.33542 -0.32207 -0.31175 -0.30021 -0.28448 -0.27163 -0.25631 -0.23647 -0.21334 -0.18974 -0.16264 -0.05060 -0.02502 -0.00844 0.04007 0.06149 0.07120 0.10193 0.10581 0.10975 0.12139 0.12349 0.13674 0.14665 0.16293 0.16557 0.16950 0.17537 0.18811 0.19243 0.20771 0.22545 0.22822 0.23105 0.24692 0.26952 0.28343 0.29655 0.31563 0.31810 0.32257 0.33661 0.35189 0.36022 0.36337 0.37436 0.38106 0.38521 0.39124 0.39815 0.42060 0.42918 0.43604 0.45010 0.45564 0.46132 0.46842 0.47776 0.48406 0.50354 0.50893 0.53170 0.54976 0.56540 0.57027 0.59688 0.62696 0.63963 0.65523 0.66869 0.68784 0.70565 0.71844 0.74162 0.76524 0.78074 0.80717 0.82607 0.82957 0.86104 0.88445 0.91238 0.91996 0.94807 0.95581 0.96608 0.98383 0.99446 1.01988 1.04531 1.06430 1.10766 1.13108 1.15343 1.18965 1.21522 1.22226 1.35267 1.36351 1.41972 1.44004 1.48877 1.64376 1.71024 22.30995 22.40726 22.54282 22.59041 22.59966 22.65461 22.68455 22.72085 22.79668 31.46639 31.49844 41.45982 41.54484 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 O O N N C C C C C C C C C H H H H H H H H H H H H -0.414287 -0.253246 -0.552727 -0.697699 -0.587281 -0.202683 0.498076 -0.387383 -0.403663 0.187225 -0.423219 -0.413581 0.486312 0.236033 0.220897 0.267447 0.249819 0.226730 0.213569 0.211658 0.282896 0.279990 0.301582 0.302384 0.371153 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.043134 -0.253246 0.010159 -0.093733 -0.130350 0.064763 0.498076 -0.137564 -0.176933 0.187225 -0.209650 -0.201924 0.486312 0.00000 5.82013128e-01 3.22995260e-01 6.41696655e-01 1.52474686e+02 1.70831167e+01 1.09991239e+02 1.38472737e+01 -1.22402194e+01 9.03171182e+01 -2.5255 0.0004 0.0008 0.0009 6.0934 11.6389 21.7579 38.1213 61.1969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5534 38.0741 61.1955 73.6265 144.1878 213.0369 242.0039 270.7062 299.1772 321.4062 325.7616 355.5928 362.3682 394.3676 411.2627 458.4557 511.2945 543.4619 586.8293 607.1513 637.3923 640.5404 707.1465 721.4242 780.2557 781.9960 817.4924 825.3548 837.4875 937.4387 950.1830 958.4535 987.0065 1003.3568 1019.4957 1045.4262 1093.8378 1117.6541 1144.9864 1192.2890 1204.6187 1224.9011 1243.4364 1311.3736 1316.7693 1325.9571 1341.5456 1363.2162 1386.6655 1435.9667 1463.5697 1521.2065 1581.7836 1632.5040 1638.1014 1643.8384 1647.2363 2994.9240 3054.5239 3071.1941 3105.8691 3113.4256 3130.2422 3140.9750 3448.2574 3494.6075 3568.8578 3579.3759 3709.4895 6.3682 4.6066 6.5100 4.0014 5.1172 4.4827 3.1029 3.0617 1.9171 1.3583 1.4449 5.0112 1.0441 2.4460 2.7184 4.0794 3.2378 2.9664 3.0804 1.2672 1.6914 4.5042 3.9348 3.2299 3.6940 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