Gaussian 09 GINC-KIMIK2032 CBGUSER 000260922 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.0965999999999 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,13,14,5,6,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:22OO1O1ONNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5;s7;s7;s8;s9;s10s11;s1s2s8;s3s5s6;s9;s10;s5;s11;s12;s6;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29264.inp" -scrdir="/scratch/" chk=000260922.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 21 13 14 6 22 7 14 17 14 20 8 9 10 13 11 15 12 16 12 18 19 1.3735 0.9991 1.2227 1.2136 1.4091 1.0212 1.4191 1.4162 1.0471 1.4585 1.0288 1.4231 1.4127 1.4131 1.4624 1.3874 1.0983 1.3861 1.0958 1.4066 1.0927 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 7 7 14 4 4 14 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 5 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 22 14 17 17 14 20 20 8 9 9 10 13 13 11 15 15 12 16 16 12 18 18 11 19 19 2 8 8 5 6 6 111.7637 104.7014 125.1723 116.1348 118.4912 109.7384 103.111 117.4467 118.8716 121.8206 119.3037 119.0781 121.6193 119.3025 120.2207 119.9247 119.8546 121.0137 118.494 120.4922 120.8375 119.6126 119.5498 119.5462 120.508 119.9458 118.2331 113.1397 128.6273 125.6172 120.331 113.7182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 14 14 17 17 7 7 17 17 4 4 20 20 5 5 9 9 5 5 8 8 7 7 13 13 7 7 10 10 7 7 15 15 8 8 16 16 9 9 18 18 1 1 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 6 6 7 7 7 7 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 2 8 14 20 8 9 8 9 3 6 3 6 3 5 3 5 10 13 10 13 11 15 11 15 12 16 12 16 1 2 1 2 12 18 12 18 11 19 11 19 10 19 10 19 -0.0594 179.9513 -69.4525 164.6475 178.3236 -2.4164 3.5843 -177.1557 2.4981 -170.8458 177.1241 3.7802 29.9323 -156.335 147.1856 -39.0817 179.2502 -0.6628 -0.0287 -179.9417 -179.2313 0.754 0.0256 -179.9892 0.0241 -179.9808 179.9391 -0.0658 -179.8505 0.1615 0.2367 -179.7514 -0.0172 179.9925 179.9976 0.0073 -0.0156 179.981 179.9894 -0.014 0.012 -179.9846 -179.9978 0.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4617 LenP2D= 15950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.90D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00480 0.01248 0.01321 0.01437 0.01624 0.01723 0.01761 0.02031 0.02038 0.02044 0.02094 0.02125 0.02141 0.02189 0.02638 0.04198 0.05197 0.05868 0.13995 0.15991 0.15996 0.16000 0.16013 0.16055 0.16131 0.21428 0.21747 0.22129 0.22675 0.23240 0.23769 0.24656 0.25248 0.26017 0.27094 0.32861 0.34139 0.34415 0.34494 0.35000 0.35552 0.35996 0.38564 0.39791 0.41165 0.42699 0.42768 0.42880 0.43247 0.44945 0.46551 0.47252 0.48001 0.49495 0.51270 0.53558 0.82447 0.87414 0.96671 RFO step: Lambda=-6.87235207D-07. 1 2 3 0.00122169 0.00000141 0.00000000 0.00000125 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.63477 1.87956 2.41070 2.42186 2.72190 1.91372 2.65464 2.63702 1.96893 2.61374 1.92403 2.73008 2.69200 2.69132 2.77611 2.65545 2.06293 2.64966 2.06582 2.68270 2.07081 2.06768 1.89589 1.75811 2.22322 1.97283 2.08709 2.03348 1.95425 2.26668 2.06673 2.14143 2.07502 2.08641 2.10430 2.09248 2.09500 2.07001 2.11817 2.11129 2.06155 2.11035 2.11931 2.07362 2.09025 2.07935 2.10085 2.10299 2.08646 1.99744 2.19929 2.22319 2.06352 1.99630 -0.00195 3.14018 -0.08333 -2.99511 3.14151 -0.00059 0.00995 -3.13216 -0.00802 -3.12858 3.12297 0.00241 0.08403 -3.07654 2.94678 -0.21378 3.13993 -0.00174 -0.00117 3.14035 -3.13972 0.00296 0.00136 -3.13915 0.00036 -3.14126 -3.14116 0.00040 3.13905 -0.00195 -0.00261 3.13957 -0.00075 3.14114 3.13973 -0.00157 0.00027 3.14158 -3.14129 0.00002 -0.00008 -3.14139 3.14121 -0.00010 -0.00011 -0.00003 0.00047 -0.00007 0.00010 0.00011 -0.00009 -0.00008 0.00010 0.00028 0.00004 0.00008 -0.00001 0.00006 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00007 0.00000 0.00000 -0.00004 -0.00010 -0.00008 0.00004 0.00004 -0.00001 0.00006 -0.00006 0.00001 0.00000 -0.00002 0.00000 0.00006 -0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00002 -0.00008 0.00010 0.00000 -0.00010 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00004 0.00005 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00005 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00004 0.00009 -0.00008 0.00016 0.00004 -0.00004 -0.00009 -0.00005 0.00035 0.00006 0.00002 -0.00002 0.00005 0.00014 0.00004 -0.00001 0.00003 -0.00001 0.00007 0.00000 0.00001 0.00008 0.00015 -0.00010 0.00006 0.00003 -0.00006 0.00024 -0.00036 0.00005 -0.00009 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00005 -0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00015 -0.00004 -0.00012 0.00022 0.00000 -0.00022 0.00035 -0.00025 -0.00167 -0.00093 -0.00039 -0.00025 0.00015 0.00030 0.00353 0.00301 0.00296 0.00244 0.00112 0.00159 0.00032 0.00080 0.00046 0.00058 0.00032 0.00044 -0.00048 -0.00063 -0.00034 -0.00049 -0.00011 -0.00002 -0.00022 -0.00013 0.00072 0.00007 0.00084 0.00019 0.00014 0.00013 0.00030 0.00028 -0.00010 0.00002 -0.00019 -0.00007 0.00008 -0.00004 0.00009 -0.00003 -0.00021 -0.00001 0.00046 0.00003 0.00009 0.00019 -0.00014 -0.00006 0.00030 0.00019 0.00002 0.00015 0.00000 0.00007 -0.00032 -0.00007 0.00001 -0.00008 0.00005 0.00006 0.00001 -0.00001 -0.00034 -0.00075 -0.00011 0.00000 0.00011 -0.00010 0.00000 -0.00005 -0.00012 0.00027 -0.00015 0.00006 0.00013 -0.00019 0.00008 -0.00011 0.00003 0.00001 -0.00004 0.00003 0.00006 -0.00005 -0.00001 -0.00006 0.00004 0.00002 -0.00001 0.00022 -0.00021 0.00023 -0.00012 -0.00012 -0.00001 -0.00002 0.00138 0.00198 0.00150 0.00144 0.00068 0.00063 -0.00211 -0.00142 -0.00125 -0.00056 -0.00119 -0.00180 -0.00190 -0.00252 0.00012 0.00040 0.00017 0.00045 -0.00009 0.00009 -0.00014 0.00003 -0.00002 -0.00001 -0.00030 -0.00029 0.00018 0.00017 0.00046 0.00045 -0.00003 0.00016 -0.00021 -0.00002 -0.00015 -0.00003 -0.00016 -0.00004 0.00018 0.00005 -0.00001 -0.00014 -0.00025 -0.00005 0.00055 -0.00005 0.00025 0.00023 -0.00018 -0.00015 0.00025 0.00055 0.00009 0.00017 -0.00002 0.00012 -0.00018 -0.00003 0.00000 -0.00004 0.00004 0.00013 0.00001 0.00000 -0.00026 -0.00060 -0.00020 0.00007 0.00014 -0.00016 0.00024 -0.00041 -0.00007 0.00017 -0.00011 0.00003 0.00015 -0.00018 0.00008 -0.00006 -0.00002 0.00001 -0.00006 0.00004 0.00004 -0.00003 -0.00001 -0.00006 0.00007 -0.00001 0.00015 0.00018 -0.00033 0.00045 -0.00012 -0.00033 0.00034 -0.00028 -0.00029 0.00105 0.00111 0.00120 0.00084 0.00093 0.00143 0.00158 0.00172 0.00187 -0.00007 -0.00021 -0.00158 -0.00172 0.00058 0.00097 0.00049 0.00089 -0.00057 -0.00054 -0.00049 -0.00046 -0.00013 -0.00003 -0.00052 -0.00042 0.00090 0.00024 0.00130 0.00064 0.00012 0.00029 0.00009 0.00026 -0.00025 0.00000 -0.00035 -0.00011 0.00026 0.00001 0.00008 -0.00016 2.63452 1.87952 2.41125 2.42181 2.72215 1.91395 2.65446 2.63687 1.96918 2.61429 1.92411 2.73025 2.69198 2.69144 2.77593 2.65542 2.06293 2.64962 2.06587 2.68283 2.07082 2.06769 1.89562 1.75751 2.22302 1.97290 2.08723 2.03332 1.95450 2.26627 2.06667 2.14161 2.07491 2.08644 2.10445 2.09230 2.09508 2.06996 2.11815 2.11131 2.06149 2.11039 2.11935 2.07359 2.09024 2.07929 2.10092 2.10298 2.08660 1.99762 2.19896 2.22363 2.06340 1.99597 -0.00161 3.13991 -0.08361 -2.99406 -3.14056 0.00061 0.01078 -3.13123 -0.00659 -3.12699 3.12468 0.00428 0.08395 -3.07674 2.94519 -0.21550 3.14050 -0.00077 -0.00068 3.14124 -3.14029 0.00242 0.00088 -3.13960 0.00024 -3.14129 3.14151 -0.00002 3.13996 -0.00171 -0.00131 3.14021 -0.00064 3.14143 3.13981 -0.00131 0.00002 3.14157 3.14154 -0.00009 0.00018 -3.14138 3.14130 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000475 0.000070 0.007077 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.701256e-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 1 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 21 13 14 6 22 7 14 17 14 20 8 9 10 13 11 15 12 16 12 18 19 1.3943 0.9946 1.2757 1.2816 1.4404 1.0127 1.4048 1.3955 1.0419 1.3831 1.0182 1.4447 1.4245 1.4242 1.4691 1.4052 1.0917 1.4021 1.0932 1.4196 1.0958 1.0942 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 6 7 7 14 4 4 14 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 5 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 22 14 17 17 14 20 20 8 9 9 10 13 13 11 15 15 12 16 16 12 18 18 11 19 19 2 8 8 5 6 6 108.6263 100.7322 127.3812 113.0351 119.5813 116.5099 111.9704 129.871 118.4152 122.6952 118.8896 119.5423 120.5675 119.8902 120.0346 118.6031 121.3623 120.9681 118.1178 120.9141 121.4275 118.8098 119.7627 119.1378 120.3697 120.4925 119.5452 114.4449 126.0099 127.3791 118.2309 114.3795 -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 = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 21 21 22 22 14 14 17 17 7 7 17 17 4 4 20 20 5 5 9 9 5 5 8 8 7 7 13 13 7 7 10 10 7 7 15 15 8 8 16 16 9 9 18 1 1 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 6 6 7 7 7 7 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 2 8 14 20 8 9 8 9 3 6 3 6 3 5 3 5 10 13 10 13 11 15 11 15 12 16 12 16 1 2 1 2 12 18 12 18 11 19 11 19 10 19 10 -0.1119 179.9193 -4.7743 -171.6074 -180.0045 -0.0339 0.5698 -179.4595 -0.4593 -179.2542 178.9329 0.138 4.8143 -176.2726 168.8379 -12.249 179.9046 -0.0995 -0.0672 179.9287 -179.8924 0.1697 0.0781 -179.8598 0.0208 -179.9811 180.0249 0.0231 179.8545 -0.1119 -0.1496 179.884 -0.0431 179.974 179.8931 -0.0898 0.0153 179.9992 180.0173 0.0011 -0.0045 -179.9883 179.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.0965999999999 AuxInfo=1/0/N:12,11,10,9,8,7,13,14,5,6,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:22OO1O1ONNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5;s7;s7;s8;s9;s10s11;s1s2s8;s3s5s6;s9;s10;s5;s11;s12;s6;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.229447 0.000000 6.475179 5.051303 0.000000 7.625345 5.641631 2.633776 0.000000 4.238205 2.718583 2.341046 3.586120 0.000000 6.320179 4.324043 2.321178 1.409063 2.407170 0.000000 3.698325 2.982812 2.945899 4.838706 1.419055 3.760442 0.000000 2.367257 2.421991 4.355217 6.028386 2.447233 4.832590 1.423061 0.000000 4.811409 4.387873 2.807285 5.230297 2.474590 4.414846 1.412736 2.447217 0.000000 2.693975 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.13229 0.85946 0.94797 0.88148 1.13113 1.06754 1.27116 0.34140 0.29099 0.51472 1.13241 0.85929 0.96391 0.85328 1.17581 1.19443 1.05232 0.32361 0.33763 0.39369 1.13242 0.85927 0.96983 0.83524 1.28706 1.07732 1.05774 0.42323 0.21700 0.38732 1.13249 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0.15234 -2.4907 -1.0865 -0.2141 2.7258 -77.1539 -71.2561 -83.4411 0.2469 -3.2081 -2.1416 0.1298 6.0276 -6.1574 0.2469 -3.2081 -2.1416 -29.8695 1.7916 2.2243 -35.3506 -2.7220 -17.8591 3.6641 -0.9986 4.2601 -4.5504 -2622.8737 -1035.4402 -90.8246 115.9354 -84.2649 74.8857 6.0177 40.2230 17.8300 -531.7526 -483.5192 -227.0010 -20.0483 16.3460 20.3506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:12,11,10,9,8,7,13,14,5,6,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:22OO1O1ONNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5;s7;s7;s8;s9;s10s11;s1s2s8;s3s5s6;s9;s10;s5;s11;s12;s6;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307699 0.000000 6.575077 5.019024 0.000000 7.655798 5.546201 2.639064 0.000000 4.248239 2.641447 2.400250 3.649260 0.000000 6.220988 4.114191 2.287472 1.440369 2.335327 0.000000 3.748151 2.961366 3.027943 4.902270 1.404773 3.686936 0.000000 2.407753 2.447264 4.455218 6.096864 2.447858 4.759946 1.444696 0.000000 4.877239 4.381011 2.919205 5.333177 2.482871 4.387464 1.424545 2.470839 0.000000 2.755969 3.703456 5.430619 7.361856 3.748311 6.083588 2.478797 1.424186 2.835158 0.000000 5.026145 5.156567 4.264116 6.734112 3.753243 5.782539 2.451080 2.826264 1.405203 2.433050 0.000000 4.157652 4.900291 5.366568 7.643644 4.262588 6.519583 2.858524 2.459546 2.463786 1.402140 1.419623 0.000000 1.394260 1.275689 5.212655 6.280900 2.860411 4.851056 2.530593 1.469053 3.821710 2.504332 4.295245 3.796267 0.000000 5.635039 3.858732 1.281594 2.401288 1.395452 1.383133 2.510163 3.781836 3.022808 4.983464 4.425225 5.251930 4.242833 0.000000 5.853884 5.052277 2.168614 4.768537 2.715217 4.077808 2.170260 3.455419 1.091657 3.926789 2.182439 3.458058 4.696556 2.708009 0.000000 2.352507 3.964999 6.463859 8.259003 4.611288 6.925042 3.458997 2.165839 3.928155 1.093187 3.433961 2.176239 2.689343 5.920304 5.019726 0.000000 3.716621 1.746873 3.305733 3.939690 1.041911 2.505817 2.050464 2.519330 3.364813 3.938554 4.501518 4.745240 2.346372 2.113850 3.733406 4.611178 0.000000 6.092547 6.234281 4.668634 7.263579 4.636860 6.470815 3.437170 3.922081 2.158599 3.426057 1.095825 2.181890 5.391069 5.088501 2.501592 4.343208 5.471383 0.000000 4.787396 5.850054 6.371504 8.711005 5.356752 7.608119 3.952665 3.451711 3.452316 2.171291 2.188360 1.094171 4.674339 6.327250 4.360764 2.516964 5.819885 2.518824 0.000000 5.980857 3.732249 3.255357 2.051491 2.665831 1.018150 4.068800 4.898161 5.006721 6.294512 6.359702 6.923065 4.681523 2.180647 4.864847 7.020759 2.417515 7.147018 8.016669 0.000000 0.994623 2.346962 7.118088 7.889561 4.728395 6.454717 4.475951 3.252637 5.709581 3.745835 5.970275 5.147975 1.954248 6.067856 6.631671 3.318283 4.013813 7.047799 5.778113 6.062869 0.000000 7.848591 5.897968 1.986648 1.012695 3.647401 1.908788 4.712549 6.036995 4.873937 7.188819 6.241278 7.286487 6.454794 2.261283 4.151157 8.159331 4.186807 6.645932 8.318121 2.789250 8.200334 0.000000 1.0679419 0.4490184 0.3161406 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4612 LenP2D= 15924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.38D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -718.854303917300 -718.714994177650 0.139309739650 -719.076552985968 -0.361558808318 -719.128101071592 -0.051548085625 -719.154319135851 -0.026218064259 -719.157396976879 -0.003077841028 -719.157670340655 -0.000273363776 -719.157688078910 -0.000017738255 -719.157692139666 -0.000004060756 -719.157661035618 0.000031104048 -719.157660839520 0.000000196097 -719.157661240560 -0.000000401039 -719.157661273333 -0.000000032774 -719.157661292085 -0.000000018752 -719.157661292815 -0.000000000730 -719.157661292823 -0.000000000008 -719.157661292849 -0.000000000027 -719.157661293 17 7.165353588328e+02 -3.408863951863e+03 1.110914392908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.79911285e-01 -4.27458784e-01 -8.42317900e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.028760804 -0.005767717 0.001254304 0.061002964 -0.038367788 -0.001043256 0.021727807 0.063345806 -0.002107814 0.045669252 0.027217070 -0.009477340 0.010161937 -0.006980770 -0.003294832 -0.036913331 -0.004136448 0.005189369 0.016706362 -0.010762732 0.001034681 -0.003331853 0.000342434 0.000081042 0.017234176 0.008274424 -0.001056506 -0.010701768 -0.009302180 0.000560376 -0.006605980 0.009083625 -0.000345959 -0.007331783 0.010177629 -0.000078068 -0.036718262 0.027354845 0.000311438 -0.026970712 -0.068101303 -0.003474532 -0.004576232 -0.004629907 0.000624561 0.002351544 0.000311205 -0.000111094 -0.003468594 0.010160058 0.001470691 0.000945180 0.001831553 -0.000096975 -0.004007556 0.001688713 0.000154199 -0.007127887 -0.003435370 -0.004346225 0.004456199 0.006159872 -0.000356907 -0.003740658 -0.014463016 0.015108848 0.068101303 0.019284222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -719.175940438482 -719.176007668276 -0.000067229793 -719.176007228641 0.000000439635 -719.176008188421 -0.000000959780 -719.176002346803 0.000005841618 -719.176002149685 0.000000197118 -719.176002555711 -0.000000406027 -719.176002584515 -0.000000028804 -719.176002615483 -0.000000030968 -719.176002615928 -0.000000000445 -719.176002615972 -0.000000000045 -719.176002616002 -0.000000000030 -719.176002616 12 7.159810627889e+02 -3.398753482073e+03 1.106063918130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827809 -18.811625 -18.786473 -18.754031 -14.082201 -14.049851 -10.057966 -10.048137 -9.982639 -9.943008 -9.927184 -9.926553 -9.917743 -9.913972 -1.035845 -1.020772 -0.955990 -0.950978 -0.884140 -0.806744 -0.779605 -0.717804 -0.690170 -0.626828 -0.603404 -0.582192 -0.554324 -0.527157 -0.499795 -0.486975 -0.469879 -0.444983 -0.424532 -0.420249 -0.411861 -0.410074 -0.395700 -0.375710 -0.359679 -0.355500 -0.348362 -0.339985 -0.324976 -0.317209 -0.294651 -0.280920 -0.261169 -0.248271 -0.238787 -0.218719 -0.191289 -0.104174 -0.053485 -0.010484 -0.004996 0.003898 0.025253 0.053327 0.087992 0.098260 0.102651 0.110323 0.124767 0.130156 0.151205 0.160334 0.170674 0.183503 0.191971 0.201351 0.230445 0.235228 0.252397 0.256824 0.267768 0.273155 0.286255 0.291973 0.310364 0.325143 0.326414 0.339841 0.351968 0.359413 0.370685 0.372925 0.382608 0.391342 0.399424 0.401251 0.419808 0.422009 0.437598 0.451687 0.463755 0.481157 0.485690 0.499823 0.515688 0.559691 0.562650 0.571519 0.588392 0.608135 0.612454 0.620927 0.626583 0.634074 0.671988 0.681107 0.697389 0.741864 0.754688 0.762018 0.778792 0.794655 0.802943 0.817777 0.876812 0.895364 0.920504 0.935620 0.938014 0.973667 0.983383 1.007414 1.013541 1.030960 1.054159 1.108033 1.159251 1.159710 1.192476 1.269972 1.304867 1.337375 1.428138 1.475774 1.592279 1.614082 1.687768 1.707527 22.241993 22.380033 22.477666 22.561190 22.573841 22.657413 22.671881 22.759486 31.413486 31.503050 41.444309 41.447342 41.521023 41.536044 29.116062 29.118757 29.117253 29.118310 22.046331 22.043893 15.957010 15.959085 15.956460 15.953484 15.954541 15.955694 15.955540 15.953938 2.491019 2.310607 2.617427 2.776164 2.158582 1.931197 1.926344 1.660064 1.768500 1.836306 1.728351 1.526964 1.745507 1.625700 1.610671 1.668998 1.737357 2.128160 1.353668 1.407714 1.546210 1.693143 1.471533 2.344911 1.994036 1.360476 2.315230 1.680964 1.505533 1.628713 2.316675 1.808793 2.452239 1.281583 2.426131 1.759857 2.188846 1.904046 1.650523 1.913357 2.733720 2.444076 1.594825 1.525497 1.777796 1.645476 1.954211 1.753131 1.732710 1.546822 2.005510 2.243370 1.471733 2.216637 1.739343 1.371847 1.354786 1.205882 1.410602 1.884227 1.239529 1.474503 1.297462 1.473850 1.632245 2.043508 2.274097 1.375903 2.320563 1.781253 1.499578 1.977967 1.554941 2.034170 2.148344 2.351845 1.587524 2.315664 2.306161 2.074678 2.598409 3.057519 1.808295 2.325677 1.961109 2.123098 2.428789 2.412461 2.121610 3.152769 2.241889 2.210667 2.397619 2.610735 2.515499 2.590447 2.696466 2.643449 2.629111 2.574126 2.627040 2.661560 2.679535 2.865256 3.027621 2.849538 2.862177 2.940425 2.782126 2.945015 2.615920 2.886033 2.973954 2.736396 2.829669 2.900560 2.989956 2.744180 2.881744 3.238561 3.266562 3.036615 3.554476 3.454068 4.849469 4.763356 4.970694 5.205815 57.411265 57.396761 57.402466 57.402648 57.407165 57.396007 57.397445 57.381543 80.071418 80.072967 105.850648 105.852611 105.843673 105.843107 7.159810627889D+02 PT1743.100S 2018-02-16T20:02:36.000+01:00 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 O O O O N N C C C C C C C C H H H H H H H H -0.438125 -0.286372 -0.246442 -0.400616 -0.505616 -0.318489 0.325327 0.034447 -0.319268 -0.297596 -0.225302 -0.245307 0.164297 0.251022 0.312960 0.279153 0.359602 0.236862 0.238759 0.307571 0.389668 0.383465 0.00000 -14.04985 -10.05797 -10.04814 -9.98264 -9.94301 -9.92718 -9.92655 -9.91774 -9.91397 -1.03585 -1.02077 -0.95599 -0.95098 -0.88414 -0.80674 -0.77961 -0.71780 -0.69017 -0.62683 -0.60340 -0.58219 -0.55432 -0.52716 -0.49980 -0.48698 -0.46988 -0.44498 -0.42453 -0.42025 -0.41186 -0.41007 -0.39570 -0.37571 -0.35968 -0.35550 -0.34836 -0.33998 -0.32498 -0.31721 -0.29465 -0.28092 -0.26117 -0.24827 -0.23879 -0.21872 -0.19129 -0.10417 -0.05348 -0.01048 -0.00500 0.00390 0.02525 0.05333 0.08799 0.09826 0.10265 0.11032 0.12477 0.13016 0.15121 0.16033 0.17067 0.18350 0.19197 0.20135 0.23044 0.23523 0.25240 0.25682 0.26777 0.27315 0.28625 0.29197 0.31036 0.32514 0.32641 0.33984 0.35197 0.35941 0.37068 0.37293 0.38261 0.39134 0.39942 0.40125 0.41981 0.42201 0.43760 0.45169 0.46375 0.48116 0.48569 0.49982 0.51569 0.55969 0.56265 0.57152 0.58839 0.60814 0.61245 0.62093 0.62658 0.63407 0.67199 0.68111 0.69739 0.74186 0.75469 0.76202 0.77879 0.79466 0.80294 0.81778 0.87681 0.89536 0.92050 0.93562 0.93801 0.97367 0.98338 1.00741 1.01354 1.03096 1.05416 1.10803 1.15925 1.15971 1.19248 1.26997 1.30487 1.33737 1.42814 1.47577 1.59228 1.61408 1.68777 1.70753 22.24199 22.38003 22.47767 22.56119 22.57384 22.65741 22.67188 22.75949 31.41349 31.50305 41.44431 41.44734 41.52102 41.53604 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82781 -18.81162 -18.78647 -18.75403 -14.08220 -14.04985 -10.05797 -10.04814 -9.98264 -9.94301 -9.92718 -9.92655 -9.91774 -9.91397 -1.03585 -1.02077 -0.95599 -0.95098 -0.88414 -0.80674 -0.77961 -0.71780 -0.69017 -0.62683 -0.60340 -0.58219 -0.55432 -0.52716 -0.49980 -0.48698 -0.46988 -0.44498 -0.42453 -0.42025 -0.41186 -0.41007 -0.39570 -0.37571 -0.35968 -0.35550 -0.34836 -0.33998 -0.32498 -0.31721 -0.29465 -0.28092 -0.26117 -0.24827 -0.23879 -0.21872 -0.19129 -0.10417 -0.05348 -0.01048 -0.00500 0.00390 0.02525 0.05333 0.08799 0.09826 0.10265 0.11032 0.12477 0.13016 0.15121 0.16033 0.17067 0.18350 0.19197 0.20135 0.23044 0.23523 0.25240 0.25682 0.26777 0.27315 0.28625 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.13234 0.85939 0.95263 0.89128 1.12127 1.05712 1.27219 0.35282 0.27625 0.51237 1.13249 0.85924 0.96492 0.87783 1.12730 1.19859 1.06188 0.31290 0.37683 0.41721 1.13251 0.85923 0.96760 0.87242 1.24226 1.03681 1.10315 0.44530 0.26486 0.42958 1.13255 0.85919 0.96875 0.92643 0.89049 1.08201 1.39557 0.29025 0.28308 0.55013 1.15906 0.83118 0.81760 0.74895 0.94828 1.03134 1.16316 0.10053 0.19825 0.47144 1.15920 0.83114 0.83308 0.71514 0.82754 0.98742 1.24282 0.09846 0.19040 0.46769 1.17442 0.81393 0.76649 0.34923 0.84823 0.92669 0.78273 -0.08521 -0.09798 0.18480 1.17423 0.81398 0.74481 0.45883 0.91826 0.87071 0.85370 -0.09756 -0.04376 0.26198 1.17433 0.81408 0.75228 0.54781 0.96893 0.89415 0.76958 0.11548 0.05567 0.23556 1.17441 0.81401 0.75655 0.56425 0.93756 0.93476 0.73086 0.14278 0.02239 0.22080 1.17445 0.81408 0.76004 0.54331 0.91776 0.94959 0.72348 -0.04902 0.14078 0.23536 1.17437 0.81418 0.75181 0.53029 0.92971 0.91765 0.77127 0.09328 0.01648 0.24830 1.17463 0.81385 0.80442 0.23261 0.78405 0.92514 0.73153 0.06426 0.12916 0.17449 1.17440 0.81446 0.78975 0.11372 0.85374 0.85433 0.80891 0.08630 0.03061 0.15795 0.50373 0.17943 0.51189 0.21275 0.46365 0.17786 0.51483 0.25111 0.51480 0.24876 0.48667 0.17863 0.47048 0.13940 0.46040 0.15372 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 O O O O N N C C C C C C C C H H H H H H H H -0.427676 -0.329177 -0.353731 -0.378430 -0.469796 -0.352876 0.336685 0.044816 -0.327864 -0.298363 -0.209831 -0.247332 0.165872 0.315818 0.316839 0.275360 0.358483 0.234065 0.236440 0.334707 0.390116 0.385874 0.00000 -1.23757206e+00 -5.48788527e-01 1.85206757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1456 -1.3949 0.4707 3.4730 -83.2176 -69.8776 -84.1732 -0.7941 0.9164 -1.0642 -4.1282 9.2119 -5.0837 -0.7941 0.9164 -1.0642 -72.2129 -1.9904 4.7812 -32.4594 1.5864 6.7951 0.6714 -1.4159 3.8907 -0.3603 -2890.1330 -1038.3095 -88.8846 131.4327 57.1033 75.1331 9.2250 53.5107 22.9237 -532.1486 -496.7573 -232.0925 -6.0094 15.0671 23.5538 0 -719.1760026 6.613E-9 1.286E-4 -3.0691817,6.8488083,-3.7796266,-0.5903692,0.6813318,-0.7911891 C01 [X(C8H8N2O4)] -1.2375721 -0.5487885 0.1852068 @ 0.000066918 0.000034774 -0.000036326 0.000403324 -0.000252282 0.000004861 0.000020436 -0.000082580 0.000039272 0.000162740 -0.000089964 -0.000000984 0.000033648 0.000019472 -0.000014303 0.000140374 -0.000209451 -0.000043161 0.000186392 0.000047813 -0.000016099 0.000064384 -0.000115795 -0.000023766 -0.000029694 -0.000014300 0.000000720 -0.000043833 0.000050808 -0.000003518 0.000077744 0.000023844 0.000003984 -0.000076668 -0.000043738 -0.000003071 -0.000568585 0.000238409 0.000106468 -0.000312907 0.000383775 0.000008833 0.000005326 -0.000001279 0.000004630 -0.000007004 -0.000008729 0.000002434 -0.000017329 -0.000097439 -0.000042136 0.000003485 0.000005318 -0.000012405 0.000003614 0.000011803 -0.000001469 -0.000065765 -0.000034367 0.000040928 0.000016632 0.000035148 -0.000002719 -0.000063235 0.000098759 -0.000012171 188.0965999999999 AuxInfo=1/0/N:12,11,10,9,8,7,13,14,5,6,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:22OO1O1ONNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5;s7;s7;s8;s9;s10s11;s1s2s8;s3s5s6;s9;s10;s5;s11;s12;s6;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000260922 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,13,14,5,6,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:22OO1O1ONNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5;s7;s7;s8;s9;s10s11;s1s2s8;s3s5s6;s9;s10;s5;s11;s12;s6;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30016.inp" -scrdir="/scratch/" chk=000260922-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000586 0.000131 0.045497 0.007487 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.235799e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.5324918185 156 368 156 51 51 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 22 22 22 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 0 188.0965999999999 AuxInfo=1/0/N:12,11,10,9,8,7,13,14,5,6,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:22OO1O1ONNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5;s7;s7;s8;s9;s10s11;s1s2s8;s3s5s6;s9;s10;s5;s11;s12;s6;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307700 0.000000 6.575078 5.019025 0.000000 7.655798 5.546201 2.639063 0.000000 4.248240 2.641448 2.400250 3.649260 0.000000 6.220989 4.114191 2.287471 1.440368 2.335326 0.000000 3.748151 2.961366 3.027944 4.902270 1.404773 3.686936 0.000000 2.407753 2.447264 4.455218 6.096864 2.447858 4.759946 1.444695 0.000000 4.877239 4.381011 2.919205 5.333177 2.482871 4.387465 1.424545 2.470839 0.000000 2.755968 3.703457 5.430620 7.361856 3.748312 6.083588 2.478797 1.424187 2.835158 0.000000 5.026145 5.156567 4.264116 6.734112 3.753243 5.782540 2.451080 2.826264 1.405203 2.433050 0.000000 4.157651 4.900291 5.366568 7.643644 4.262588 6.519583 2.858524 2.459546 2.463785 1.402140 1.419623 0.000000 1.394261 1.275689 5.212655 6.280900 2.860410 4.851055 2.530592 1.469052 3.821710 2.504332 4.295245 3.796266 0.000000 5.635039 3.858733 1.281594 2.401288 1.395452 1.383133 2.510164 3.781836 3.022809 4.983464 4.425225 5.251931 4.242832 0.000000 5.853884 5.052277 2.168615 4.768538 2.715217 4.077808 2.170260 3.455419 1.091657 3.926789 2.182439 3.458057 4.696555 2.708009 0.000000 2.352506 3.964999 6.463859 8.259003 4.611289 6.925042 3.458996 2.165840 3.928154 1.093187 3.433961 2.176239 2.689343 5.920305 5.019726 0.000000 3.716621 1.746873 3.305734 3.939690 1.041911 2.505818 2.050464 2.519330 3.364813 3.938554 4.501518 4.745240 2.346371 2.113850 3.733406 4.611178 0.000000 6.092546 6.234281 4.668633 7.263578 4.636860 6.470814 3.437170 3.922081 2.158598 3.426057 1.095824 2.181890 5.391069 5.088501 2.501591 4.343208 5.471383 0.000000 4.787396 5.850054 6.371505 8.711005 5.356752 7.608119 3.952665 3.451712 3.452315 2.171291 2.188359 1.094172 4.674340 6.327250 4.360763 2.516964 5.819885 2.518824 0.000000 5.980858 3.732249 3.255357 2.051491 2.665831 1.018150 4.068800 4.898161 5.006721 6.294512 6.359703 6.923065 4.681523 2.180647 4.864847 7.020760 2.417516 7.147018 8.016670 0.000000 0.994624 2.346962 7.118089 7.889561 4.728396 6.454717 4.475951 3.252637 5.709582 3.745835 5.970275 5.147975 1.954249 6.067857 6.631671 3.318283 4.013813 7.047799 5.778114 6.062870 0.000000 7.848591 5.897968 1.986647 1.012694 3.647401 1.908788 4.712549 6.036994 4.873937 7.188819 6.241278 7.286487 6.454793 2.261283 4.151157 8.159331 4.186807 6.645931 8.318121 2.789250 8.200335 0.000000 C8H8N2O4 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 0 188.0965999999999 AuxInfo=1/0/N:12,11,10,9,8,7,13,14,5,6,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:22OO1O1ONNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5;s7;s7;s8;s9;s10s11;s1s2s8;s3s5s6;s9;s10;s5;s11;s12;s6;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0679420 0.4490184 0.3161406 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= 5050 NPrTT= 26424 LenC2= 4612 LenP2D= 15924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.38D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -718.874855002596 -718.661598805001 0.213256197594 -719.075535138544 -0.413936333543 -719.149876962289 -0.074341823745 -719.170029138101 -0.020152175812 -719.175356973628 -0.005327835526 -719.175939073756 -0.000582100128 -719.175972908123 -0.000033834367 -719.175982739359 -0.000009831236 -719.175985039357 -0.000002299998 -719.175998276599 -0.000013237242 -719.175998221096 0.000000055503 -719.175998440195 -0.000000219100 -719.175998504119 -0.000000063924 -719.175998522232 -0.000000018112 -719.175998522656 -0.000000000424 -719.175998522698 -0.000000000042 -719.175998522694 0.000000000004 -719.175998523 18 7.159810747902e+02 -3.398753507275e+03 1.106063942144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 5.37D+02 1.47D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 1.21D+02 2.84D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 7.07D-01 1.07D-01. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 4.49D-04 2.58D-03. 55 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 8.93D-08 4.25D-05. 15 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 6.34D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 9.97D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-15 Solved reduced A of dimension 336 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.897 -8.875 147.842 -0.388 0.073 45.605 366.925 -26.105 323.700 -1.690 0.831 65.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT859.300S 2018-02-16T20:06:20.000+01:00 -18.82781 -18.81163 -18.78648 -18.75403 -14.08220 -14.04985 -10.05797 -10.04813 -9.98264 -9.94301 -9.92718 -9.92655 -9.91774 -9.91397 -1.03585 -1.02077 -0.95599 -0.95098 -0.88414 -0.80674 -0.77960 -0.71780 -0.69017 -0.62683 -0.60340 -0.58219 -0.55432 -0.52716 -0.49979 -0.48698 -0.46988 -0.44498 -0.42453 -0.42025 -0.41186 -0.41007 -0.39570 -0.37571 -0.35968 -0.35550 -0.34836 -0.33998 -0.32498 -0.31721 -0.29465 -0.28092 -0.26117 -0.24827 -0.23879 -0.21872 -0.19129 -0.10417 -0.05348 -0.01048 -0.00500 0.00390 0.02525 0.05333 0.08799 0.09826 0.10265 0.11032 0.12477 0.13015 0.15121 0.16033 0.17067 0.18350 0.19197 0.20136 0.23044 0.23523 0.25239 0.25683 0.26777 0.27316 0.28626 0.29197 0.31037 0.32514 0.32641 0.33985 0.35197 0.35941 0.37068 0.37292 0.38260 0.39134 0.39942 0.40125 0.41981 0.42200 0.43760 0.45169 0.46376 0.48116 0.48569 0.49982 0.51570 0.55970 0.56266 0.57152 0.58839 0.60813 0.61245 0.62093 0.62659 0.63407 0.67199 0.68110 0.69738 0.74186 0.75468 0.76202 0.77878 0.79465 0.80295 0.81778 0.87681 0.89536 0.92051 0.93562 0.93802 0.97366 0.98338 1.00741 1.01355 1.03096 1.05416 1.10803 1.15925 1.15970 1.19248 1.26997 1.30487 1.33737 1.42813 1.47577 1.59228 1.61408 1.68777 1.70752 22.24199 22.38003 22.47766 22.56119 22.57384 22.65742 22.67188 22.75949 31.41349 31.50305 41.44431 41.44734 41.52102 41.53604 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 O O O O N N C C C C C C C C H H H H H H H H -0.427679 -0.329167 -0.353732 -0.378432 -0.469777 -0.352883 0.336684 0.044899 -0.327921 -0.298365 -0.209851 -0.247330 0.165830 0.315836 0.316847 0.275359 0.358479 0.234069 0.236438 0.334706 0.390117 0.385873 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 O O O N N C C C C C C C C -0.037561 -0.329167 -0.353732 0.007441 -0.111298 -0.018177 0.336684 0.044899 -0.011074 -0.023006 0.024219 -0.010892 0.165830 0.315836 0.00000 -1.24071824e+00 -5.61238042e-01 1.12821016e-01 1.87896915e+02 -8.87536667e+00 1.47841761e+02 -3.87798209e-01 7.30642065e-02 4.56049708e+01 -9.5654 -5.9503 -0.0008 -0.0005 0.0002 2.2153 42.6025 56.4539 80.0926 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 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