Gaussian 09 GINC-KIMIK2131 CBGUSER 000087963 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.07639999999998 0 1 AuxInfo=1/0/N:8,5,10,7,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18OO1NN2CC3C3CC3C3HHHHHHHH/rB:;;;s1;s1s2s3;s3;s5;s3s4;s4s7;s5;s5;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30160.inp" -scrdir="/scratch/" chk=000087963.chk nprocshared=8 mem=31GB #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 000087963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 3 3 4 4 5 5 5 7 7 8 8 8 9 10 5 6 6 6 7 9 9 10 8 11 12 10 13 14 15 16 17 18 1.4305 1.3557 1.2205 1.3943 1.3773 1.3784 1.314 1.367 1.5139 1.0958 1.0958 1.3747 1.0813 1.0935 1.095 1.095 1.082 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 9 1 1 1 8 8 11 1 1 2 3 3 10 5 5 5 14 14 15 3 3 4 4 4 7 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 6 7 9 9 10 8 11 12 11 12 12 2 3 3 10 13 13 14 15 16 15 16 16 4 17 17 7 18 18 115.0319 128.4943 125.7274 105.7783 104.7477 109.0085 109.4759 109.4762 109.7612 109.7621 109.3429 129.2571 110.0047 120.7382 105.6802 122.7676 131.5522 110.9577 110.5958 110.5934 108.8548 108.8498 106.876 112.642 122.2243 125.1336 111.1518 121.4093 127.439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 7 7 9 9 6 6 9 9 6 6 7 7 10 10 9 9 1 1 1 11 11 11 12 12 12 3 3 13 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 8 11 12 2 3 1 2 1 2 10 13 10 13 4 17 4 17 3 17 7 18 14 15 16 14 15 16 14 15 16 4 18 4 18 -179.9963 -59.9214 59.9275 -0.0026 -179.9785 -0.0188 -179.997 179.9845 0.0063 -179.9713 0.0221 0.0259 -179.9807 179.965 -0.0046 -0.0323 179.9981 0.024 179.9925 -0.0064 179.9884 179.9971 -59.097 59.0992 60.0984 -178.9957 -60.7995 -60.1033 60.8026 178.9988 -0.0128 179.9927 179.9947 0.0002 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 3.00e-01 1.00e-07 1.00e-06 91 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2778 LenP2D= 9994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.63D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.01289 0.01768 0.01920 0.02085 0.02199 0.02275 0.02279 0.02339 0.02417 0.03884 0.05492 0.05572 0.05849 0.06496 0.10420 0.13558 0.14453 0.15587 0.16000 0.16014 0.16028 0.16188 0.18786 0.22351 0.23145 0.24505 0.25442 0.25975 0.28353 0.30320 0.33287 0.34152 0.34239 0.34244 0.34553 0.34624 0.35797 0.35883 0.36152 0.43401 0.45637 0.46996 0.50588 0.53359 0.53890 0.60884 0.92492 RFO step: Lambda=-1.47901962D-06. 1 2 3 0.00197508 0.00000428 0.00000000 0.00000195 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.83788 2.61690 2.35973 2.67853 2.67403 2.67068 2.52372 2.68200 2.87914 2.08694 2.08695 2.62055 2.04955 2.08814 2.08431 2.08431 2.05283 2.05423 2.01215 2.24170 2.17465 1.86684 1.84290 1.85988 1.88423 1.88413 1.96892 1.96893 1.89396 2.19781 1.92155 2.16381 1.83886 2.11938 2.32494 1.91098 1.93793 1.93793 1.88967 1.88968 1.89636 1.94054 2.12463 2.21802 1.93564 2.10670 2.24084 -3.14159 -1.02208 1.02213 0.00258 3.13859 0.00255 3.13868 -3.13869 -0.00256 3.14141 0.00010 -0.00048 3.14139 -3.14128 -0.00016 0.00060 -3.14147 -0.00045 -3.14153 0.00013 -3.14150 -3.14153 -1.05587 1.05598 1.07697 -3.12056 -1.00871 -1.07695 1.00871 3.12056 0.00022 -3.14132 3.14149 -0.00005 -0.00020 -0.00021 0.00003 0.00024 0.00003 0.00004 0.00013 -0.00014 0.00001 0.00003 0.00003 0.00026 -0.00001 0.00001 0.00007 0.00007 0.00001 0.00004 0.00000 -0.00007 0.00003 0.00004 0.00009 -0.00005 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00009 -0.00018 0.00009 -0.00003 0.00010 -0.00007 -0.00007 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00006 0.00007 -0.00001 -0.00004 0.00008 -0.00004 0.00000 -0.00002 0.00002 -0.00017 0.00020 -0.00017 0.00019 -0.00019 0.00017 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00126 -0.00007 0.00015 0.00038 -0.00005 0.00016 0.00035 -0.00009 0.00024 0.00018 0.00018 0.00025 0.00000 0.00008 0.00004 0.00004 -0.00001 0.00005 0.00054 0.00011 -0.00017 0.00006 -0.00024 0.00029 0.00038 0.00047 -0.00022 -0.00024 -0.00060 -0.00005 -0.00006 0.00010 -0.00015 0.00010 0.00005 -0.00025 -0.00004 -0.00004 0.00007 0.00007 0.00020 0.00006 -0.00001 -0.00006 0.00028 0.00011 -0.00038 0.00003 0.00014 -0.00011 -0.00232 0.00270 -0.00228 0.00263 -0.00264 0.00227 0.00022 -0.00007 0.00053 0.00024 -0.00038 0.00015 -0.00067 -0.00014 0.00051 -0.00005 -0.00016 -0.00011 -0.00005 -0.00015 0.00005 -0.00058 -0.00068 -0.00047 0.00057 0.00047 0.00068 -0.00024 -0.00029 0.00010 0.00004 0.00018 -0.00043 -0.00021 0.00012 0.00002 -0.00020 -0.00017 -0.00036 -0.00013 -0.00008 -0.00008 0.00028 -0.00003 -0.00011 0.00016 0.00016 0.00002 0.00004 -0.00029 -0.00040 0.00023 0.00017 0.00062 -0.00041 -0.00025 -0.00024 0.00002 0.00002 0.00081 0.00044 -0.00064 0.00020 0.00004 0.00058 -0.00062 -0.00008 0.00020 0.00020 0.00017 0.00017 -0.00066 -0.00038 0.00047 -0.00008 -0.00045 0.00046 -0.00001 0.00000 -0.00035 0.00034 -0.00033 0.00037 -0.00038 0.00030 -0.00029 0.00040 -0.00010 -0.00002 -0.00018 -0.00010 0.00018 -0.00001 0.00025 0.00006 -0.00021 -0.00001 0.00010 0.00007 -0.00001 0.00028 -0.00029 0.00055 0.00084 0.00027 -0.00056 -0.00027 -0.00084 0.00005 0.00008 -0.00003 -0.00001 -0.00108 -0.00050 -0.00006 0.00049 -0.00002 -0.00004 0.00018 -0.00045 0.00011 0.00010 0.00010 0.00053 -0.00003 -0.00003 0.00020 0.00020 0.00001 0.00009 0.00025 -0.00029 0.00007 0.00022 0.00038 -0.00012 0.00013 0.00023 -0.00021 -0.00022 0.00021 0.00039 -0.00069 0.00031 -0.00011 0.00068 -0.00057 -0.00033 0.00016 0.00016 0.00024 0.00024 -0.00046 -0.00032 0.00046 -0.00014 -0.00017 0.00056 -0.00039 0.00003 -0.00021 0.00023 -0.00265 0.00307 -0.00266 0.00293 -0.00293 0.00267 0.00012 -0.00009 0.00035 0.00014 -0.00020 0.00014 -0.00042 -0.00008 0.00030 -0.00006 -0.00007 -0.00004 -0.00006 0.00013 -0.00024 -0.00003 0.00016 -0.00020 0.00002 0.00021 -0.00016 -0.00018 -0.00021 0.00007 0.00004 2.83680 2.61640 2.35967 2.67903 2.67401 2.67064 2.52390 2.68155 2.87925 2.08705 2.08705 2.62108 2.04951 2.08811 2.08451 2.08451 2.05285 2.05431 2.01240 2.24141 2.17472 1.86706 1.84328 1.85976 1.88436 1.88436 1.96871 1.96871 1.89417 2.19821 1.92086 2.16412 1.83875 2.12006 2.32438 1.91065 1.93809 1.93809 1.88992 1.88992 1.89590 1.94022 2.12509 2.21788 1.93547 2.10727 2.24045 -3.14156 -1.02230 1.02236 -0.00007 -3.14152 -0.00011 -3.14157 3.14157 0.00011 3.14154 0.00001 -0.00013 3.14153 -3.14148 -0.00003 0.00018 -3.14155 -0.00015 3.14159 0.00007 -3.14154 -3.14159 -1.05574 1.05575 1.07694 -3.12040 -1.00891 -1.07693 1.00892 3.12040 0.00004 -3.14153 3.14156 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000085 0.006965 0.001977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.198589e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 5 5 5 7 7 8 8 8 9 10 5 6 6 6 7 9 9 10 8 11 12 10 13 14 15 16 17 18 1.5017 1.3848 1.2487 1.4174 1.415 1.4133 1.3355 1.4193 1.5236 1.1044 1.1044 1.3867 1.0846 1.105 1.103 1.103 1.0863 1.087 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 6 6 7 9 1 1 1 8 8 11 1 1 2 3 3 10 5 5 5 14 14 15 3 3 4 4 4 7 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 6 7 9 9 10 8 11 12 11 12 12 2 3 3 10 13 13 14 15 16 15 16 16 4 17 17 7 18 18 115.2875 128.4397 124.5984 106.9619 105.5905 106.5635 107.9585 107.9529 112.8107 112.8114 108.5156 125.9255 110.0966 123.9771 105.3592 121.4313 133.2095 109.4911 111.0352 111.0354 108.2704 108.2707 108.6533 111.1846 121.7323 127.0831 110.9039 120.7052 128.3909 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 6 5 5 7 7 9 9 6 6 9 9 6 6 7 7 10 10 9 9 1 1 1 11 11 11 12 12 12 3 3 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 8 8 8 8 8 8 8 8 8 10 10 10 8 11 12 2 3 1 2 1 2 10 13 10 13 4 17 4 17 3 17 7 18 14 15 16 14 15 16 14 15 16 4 18 4 -179.9997 -58.5609 58.5639 0.148 -180.1721 0.146 -180.1667 180.166 -0.1466 179.9898 0.0056 -0.0275 179.9883 -179.9821 -0.0094 0.0343 -179.993 -0.0257 180.0034 0.0077 -179.9948 -179.9963 -60.4967 60.5034 61.7056 -178.7947 -57.7946 -61.7049 57.7948 178.7949 0.0129 -179.9844 179.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 AuxInfo=1/0/N:8,5,10,7,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18OO1NN2CC3C3CC3C3HHHHHHHH/rB:;;;s1;s1s2s3;s3;s5;s3s4;s4s7;s5;s5;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.328497 0.000000 2.252845 2.274467 0.000000 4.465086 4.109172 2.240808 0.000000 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99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13228 0.85936 0.94648 0.87584 1.00948 1.17993 1.27651 0.14960 0.35918 0.45921 1.13248 0.85919 0.97483 0.84485 1.30730 1.05563 1.03740 0.42706 0.20805 0.37315 1.15915 0.83100 0.84397 0.64818 1.00400 1.01879 1.11721 0.05737 0.06112 0.41618 1.15978 0.83032 0.89348 0.73913 1.14088 0.93939 0.85148 0.25789 -0.05227 0.28813 1.17432 0.81425 0.74985 0.57759 0.69485 0.93472 0.99209 0.00397 0.09147 0.19892 1.17438 0.81436 0.80337 0.09942 0.85420 0.87133 0.79724 0.05168 0.06673 0.14316 1.17430 0.81427 0.76252 0.42417 0.95199 0.82879 0.85131 0.06565 0.07582 0.24976 1.17418 0.81434 0.72665 0.67524 0.91030 0.88815 0.94183 0.17621 0.14789 0.22469 1.17432 0.81427 0.77904 0.41159 0.79848 0.97409 0.83651 0.11059 0.10391 0.20398 1.17432 0.81423 0.76625 0.47197 0.91659 0.89969 0.81738 0.12276 0.10190 0.23888 0.51715 0.24965 0.51712 0.24971 0.50924 0.20242 0.51072 0.26595 0.51215 0.25531 0.51214 0.25532 0.51066 0.20269 0.51709 0.22296 -4.6140 -2.0962 -0.0004 5.0678 -59.4003 -59.3364 -58.6881 -0.1777 0.0001 -0.0009 -0.2587 -0.1948 0.4535 -0.1777 0.0001 -0.0009 -67.0684 -9.0932 0.0037 20.7761 -8.1403 0.0009 0.5590 4.9453 -0.0012 -0.0032 -1852.3582 -420.0314 -69.2329 -57.7815 -0.0048 -4.3299 -0.0015 -0.0064 0.0042 -342.4227 -317.8953 -82.7332 -0.0097 0.0001 -2.9419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,5,10,7,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18OO1NN2CC3C3CC3C3HHHHHHHH/rB:;;;s1;s1s2s3;s3;s5;s3s4;s4s7;s5;s5;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.346519 0.000000 2.296874 2.355139 0.000000 4.538508 4.220748 2.268256 0.000000 1.501743 2.780644 3.680658 5.948750 0.000000 1.384802 1.248716 1.417418 3.620993 2.439174 0.000000 2.779606 3.683217 1.415036 2.311229 4.281124 2.550539 0.000000 2.425087 4.266467 4.711223 6.917260 1.523578 3.707597 4.918741 0.000000 3.652028 2.920559 1.413264 1.335496 4.932075 2.506251 2.272989 6.077102 0.000000 4.115005 4.560681 2.228196 1.419254 5.612372 3.617220 1.386736 6.305178 2.194687 0.000000 2.120744 2.718708 3.989346 6.204611 1.104363 2.687475 4.745470 2.201259 5.109879 6.009539 0.000000 2.120671 2.720399 3.991060 6.207740 1.104365 2.687408 4.747190 2.201268 5.112760 6.012124 1.792722 0.000000 2.537960 4.107673 2.186151 3.380206 3.956000 2.867770 1.084573 4.271953 3.303293 2.271309 4.539246 4.539988 0.000000 3.397062 4.909682 5.692327 7.932191 2.160039 4.566417 5.998312 1.104995 7.018325 7.382531 2.549599 2.549605 5.375958 0.000000 2.680187 4.687883 4.815422 6.922876 2.178119 3.989921 4.834149 1.102969 6.196372 6.196732 3.114960 2.547638 4.091259 1.789338 0.000000 2.680246 4.686899 4.814001 6.920070 2.178120 3.989964 4.832463 1.102967 6.193993 6.194225 2.547629 3.114968 4.090440 1.789341 1.792003 0.000000 4.131438 2.723816 2.189137 2.170983 5.198338 2.800001 3.306695 6.506815 1.086313 3.258123 5.238678 5.241663 4.287224 7.349880 6.718634 6.716303 0.000000 5.008437 5.639207 3.293943 2.184383 6.508883 4.655848 2.230928 7.045923 3.221328 1.087050 6.946626 6.949259 2.805067 8.143649 6.854562 6.851895 4.247560 0.000000 3.3486327 0.7415470 0.6118651 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2769 LenP2D= 9908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.90D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.524744195705 -492.587087356497 -0.062343160791 -492.670048596473 -0.082961239976 -492.176363171157 0.493685425316 -492.706931972860 -0.530568801703 -492.750598135936 -0.043666163075 -492.753406190182 -0.002808054246 -492.753672592599 -0.000266402417 -492.753680033417 -0.000007440818 -492.753640750739 0.000039282678 -492.753640741888 0.000000008851 -492.753640821655 -0.000000079767 -492.753640844411 -0.000000022757 -492.753640854487 -0.000000010076 -492.753640854657 -0.000000000170 -492.753640854675 -0.000000000018 -492.753640854676 -0.000000000001 -492.753640855 17 4.913958402058e+02 -2.188674238666e+03 6.857754097931e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24051392. IVT= 60578 IEndB= 60578 NGot= 4160749568 MDV= 4137660700 LenX= 4137660700 LenY= 4137646803 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81528272e+00 -8.24696133e-01 -1.57990115e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.010959660 -0.017693801 0.000014206 -0.019258533 0.041138627 0.000018886 -0.001639889 -0.006111036 -0.000038337 0.026668498 0.016319829 -0.000037369 -0.034199650 0.006398038 -0.000035727 0.020378046 -0.014438115 -0.000060820 -0.009095764 -0.034018718 0.000038212 0.005613507 -0.008466420 0.000012682 0.004014641 0.046732840 0.000063126 0.003784080 -0.038461345 -0.000004444 0.000347809 0.006828047 0.003413350 0.000359168 0.006799368 -0.003377478 -0.001870979 -0.000737370 0.000006570 -0.005446703 0.002811238 -0.000005197 -0.000747999 -0.002826310 -0.005898286 -0.000746816 -0.002823873 0.005892005 -0.001893092 0.003156433 -0.000002355 0.002774017 -0.004607431 0.000000976 0.046732840 0.014058100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -492.765373153120 -492.765421053943 -0.000047900823 -492.765420364496 0.000000689446 -492.765421512175 -0.000001147679 -492.765421624967 -0.000000112792 -492.765421663297 -0.000000038329 -492.765421663763 -0.000000000466 -492.765421663946 -0.000000000183 -492.765421663957 -0.000000000011 -492.765421663952 0.000000000005 -492.765421664 10 4.905935538001e+02 -2.167646633141e+03 6.759117501857e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24049951. IVT= 60578 IEndB= 60578 NGot= 4160749568 MDV= 4137660700 LenX= 4137660700 LenY= 4137646803 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 O O O O O O O O O O O O O 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 -18.831557 -18.783094 -14.085206 -14.003333 -10.080868 -9.977694 -9.967249 -9.948136 -9.931442 -9.911475 -1.043782 -0.962862 -0.948522 -0.830140 -0.723745 -0.697913 -0.634522 -0.578744 -0.553132 -0.523632 -0.511182 -0.463638 -0.435645 -0.425894 -0.413441 -0.406381 -0.381898 -0.378128 -0.371836 -0.366887 -0.337070 -0.329795 -0.280255 -0.265618 -0.260832 -0.226049 -0.224187 -0.082595 0.000723 0.005293 0.026200 0.071973 0.089579 0.095711 0.109978 0.120313 0.128238 0.147201 0.148732 0.154408 0.164455 0.173591 0.181215 0.213699 0.220264 0.224482 0.235746 0.255169 0.262136 0.271942 0.276579 0.294256 0.296489 0.312049 0.320083 0.335061 0.339341 0.366193 0.374125 0.395932 0.397563 0.432357 0.456334 0.459121 0.491346 0.543570 0.581657 0.583324 0.600349 0.616038 0.668869 0.694925 0.706367 0.742848 0.771170 0.793486 0.813598 0.845922 0.848377 0.860677 0.896427 0.956715 0.969372 1.014560 1.048711 1.056395 1.064386 1.086455 1.152339 1.190049 1.235150 1.257164 1.372008 1.455753 1.637764 1.714734 22.313843 22.387322 22.448753 22.478745 22.600387 22.624088 31.431602 31.496791 41.481905 41.521737 29.115707 29.117094 22.044039 22.047707 15.958777 15.959847 15.955622 15.956189 15.955807 15.956455 2.419459 2.687161 2.009716 2.100906 1.594562 1.771087 1.820779 1.644377 1.617880 1.450358 1.734913 1.250320 1.943505 1.157980 1.823333 1.479222 1.580582 1.545979 1.394673 1.232873 1.251722 1.975911 2.231904 1.778195 2.476250 1.962312 1.293572 2.037473 2.182203 1.751333 2.355109 1.423379 1.241738 1.353527 1.810716 1.736296 1.625461 1.155973 1.294932 1.354450 1.438871 1.150364 1.481061 1.072766 2.290642 1.420434 1.420351 1.404348 1.699387 1.161836 1.511686 2.107347 1.151469 1.295606 1.989992 1.343068 1.703854 2.251543 1.604989 2.248903 1.424599 2.927582 2.671818 3.055369 2.724259 2.414218 2.128791 3.090630 2.223605 1.932401 2.243213 2.446526 2.634586 2.620286 2.522823 2.720499 2.718465 2.608951 2.923283 2.768398 2.942465 3.016670 2.733513 2.690337 2.457219 2.662300 2.651592 2.815854 2.746746 3.039488 3.029828 2.864786 3.849830 3.632537 5.084146 5.357703 57.394220 57.399385 57.401701 57.402515 57.382165 57.395957 80.074710 80.069731 105.849411 105.841395 4.905935538001D+02 PT410.800S 2017-06-16T10:19:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.247873 -0.219952 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0.94541 0.80941 0.84131 0.06089 0.06942 0.25089 1.17421 0.81437 0.72613 0.68422 0.90476 0.88011 0.93912 0.17689 0.14237 0.22693 1.17442 0.81430 0.78244 0.42050 0.78271 0.96242 0.82328 0.09804 0.09113 0.21146 1.17441 0.81427 0.76644 0.48984 0.90639 0.87977 0.80798 0.11523 0.09693 0.24697 0.51258 0.25028 0.51260 0.25032 0.50667 0.20551 0.50629 0.27469 0.50835 0.25800 0.50835 0.25799 0.50694 0.20740 0.51239 0.22891 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.284690 -0.242873 -0.199784 -0.089730 -0.219972 0.337417 -0.165054 -0.669103 -0.160693 -0.298229 0.237135 0.237071 0.287820 0.219024 0.233646 0.233660 0.285659 0.258695 0.00000 -1.75722998e+00 -8.59124858e-01 -1.90076433e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4664 -2.1837 -0.0048 4.9717 -58.5896 -58.8110 -59.1627 -0.1890 -0.0135 -0.0004 0.2648 0.0434 -0.3082 -0.1890 -0.0135 -0.0004 -73.1509 -10.0720 0.0593 21.8028 -9.1608 -0.0154 -0.5085 4.8813 0.0312 -0.0050 -1911.7120 -435.0008 -70.3322 -58.0874 -0.4282 -1.3169 0.0952 -0.2271 0.0406 -349.3435 -329.4477 -85.6690 -0.0288 -0.0477 -1.4202 0 -492.7654217 4.721E-9 1.644E-4 0.1969075,0.0322562,-0.2291638,-0.1405455,-0.0100549,-0.0002621 C01 [X(C6H8N2O2)] -1.75723 -0.8591249 -0.0019008 @ 0.000015095 0.000119153 -0.000187231 -0.000002514 0.000028539 -0.000273078 0.000276900 -0.000166046 -0.000110531 -0.000049650 -0.000227726 0.000054885 0.000157301 0.000008614 -0.000035354 -0.000412357 0.000044386 0.000706281 -0.000415363 0.000015214 -0.000071804 -0.000021017 0.000057825 -0.000005772 -0.000105947 0.000175153 -0.000103977 0.000411514 0.000158511 -0.000000381 0.000016399 -0.000003620 0.000046946 -0.000009900 -0.000004303 -0.000039246 0.000068823 -0.000051159 0.000003292 0.000000407 0.000047132 0.000001592 0.000028959 -0.000071612 -0.000033368 0.000029506 -0.000072907 0.000035153 0.000037418 0.000009482 0.000004857 -0.000025575 -0.000066636 0.000007737 132.07639999999998 AuxInfo=1/0/N:8,5,10,7,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18OO1NN2CC3C3CC3C3HHHHHHHH/rB:;;;s1;s1s2s3;s3;s5;s3s4;s4s7;s5;s5;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000087963 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:8,5,10,7,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18OO1NN2CC3C3CC3C3HHHHHHHH/rB:;;;s1;s1s2s3;s3;s5;s3s4;s4s7;s5;s5;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29222.inp" -scrdir="/scratch/" chk=000087963-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 000087963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 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 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 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 (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| 0.000707 0.000166 0.006688 0.002698 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.450832e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 508.3759222299 116 272 116 37 37 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,5,10,7,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18OO1NN2CC3C3CC3C3HHHHHHHH/rB:;;;s1;s1s2s3;s3;s5;s3s4;s4s7;s5;s5;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.346519 0.000000 2.296874 2.355140 0.000000 4.538507 4.220748 2.268255 0.000000 1.501743 2.780644 3.680659 5.948750 0.000000 1.384802 1.248715 1.417419 3.620993 2.439174 0.000000 2.779606 3.683217 1.415035 2.311228 4.281124 2.550539 0.000000 2.425087 4.266467 4.711223 6.917259 1.523578 3.707597 4.918740 0.000000 3.652028 2.920559 1.413264 1.335495 4.932076 2.506250 2.272988 6.077102 0.000000 4.115005 4.560681 2.228196 1.419253 5.612373 3.617220 1.386736 6.305177 2.194686 0.000000 2.120744 2.718708 3.989347 6.204611 1.104363 2.687475 4.745470 2.201259 5.109879 6.009539 0.000000 2.120672 2.720399 3.991061 6.207739 1.104365 2.687409 4.747190 2.201269 5.112760 6.012124 1.792723 0.000000 2.537960 4.107674 2.186151 3.380205 3.956000 2.867771 1.084574 4.271953 3.303293 2.271309 4.539247 4.539989 0.000000 3.397062 4.909681 5.692327 7.932191 2.160039 4.566417 5.998312 1.104995 7.018325 7.382531 2.549599 2.549605 5.375959 0.000000 2.680188 4.687883 4.815422 6.922876 2.178119 3.989921 4.834149 1.102969 6.196372 6.196732 3.114960 2.547638 4.091260 1.789338 0.000000 2.680247 4.686899 4.814002 6.920070 2.178120 3.989965 4.832463 1.102967 6.193993 6.194225 2.547628 3.114968 4.090440 1.789340 1.792004 0.000000 4.131438 2.723817 2.189137 2.170984 5.198338 2.800001 3.306696 6.506816 1.086313 3.258123 5.238679 5.241663 4.287225 7.349880 6.718634 6.716303 0.000000 5.008437 5.639207 3.293943 2.184383 6.508883 4.655848 2.230928 7.045922 3.221328 1.087050 6.946626 6.949259 2.805067 8.143648 6.854562 6.851895 4.247560 0.000000 C6H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,5,10,7,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18OO1NN2CC3C3CC3C3HHHHHHHH/rB:;;;s1;s1s2s3;s3;s5;s3s4;s4s7;s5;s5;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 3.3486326 0.7415470 0.6118651 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= 2926 NPrTT= 15112 LenC2= 2769 LenP2D= 9908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.90D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.541069889909 -492.593547381679 -0.052477491769 -492.670366229899 -0.076818848221 -492.161944550385 0.508421679514 -492.720640190925 -0.558695640540 -492.759308675721 -0.038668484796 -492.765077504451 -0.005768828730 -492.765429181005 -0.000351676554 -492.765440528020 -0.000011347015 -492.765445223653 -0.000004695633 -492.765421830252 0.000023393401 -492.765421659365 0.000000170886 -492.765421918220 -0.000000258854 -492.765421921660 -0.000000003441 -492.765421937442 -0.000000015782 -492.765421937626 -0.000000000184 -492.765421937630 -0.000000000004 -492.765421937634 -0.000000000004 -492.765421938 18 4.905935575295e+02 -2.167646649146e+03 6.759117474490e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24049911. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24042174. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.13D-15 1.75D-09 XBig12= 1.79D+02 8.17D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 8.58D+01 2.90D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 5.42D-01 1.43D-01. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 4.45D-04 3.37D-03. 37 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 7.47D-08 3.65D-05. 8 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 3.27D-12 3.48D-07. 2 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 6.51D-16 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 263 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.983 -3.679 86.333 0.027 0.023 45.116 192.751 -10.454 175.482 0.085 0.102 67.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT410.200S 2017-06-16T10:23:38.000+02:00 -18.83156 -18.78309 -14.08521 -14.00333 -10.08087 -9.97769 -9.96725 -9.94814 -9.93144 -9.91147 -1.04378 -0.96286 -0.94852 -0.83014 -0.72374 -0.69791 -0.63452 -0.57874 -0.55313 -0.52363 -0.51118 -0.46364 -0.43565 -0.42589 -0.41344 -0.40638 -0.38190 -0.37813 -0.37184 -0.36689 -0.33707 -0.32979 -0.28025 -0.26562 -0.26083 -0.22605 -0.22419 -0.08260 0.00072 0.00529 0.02620 0.07197 0.08958 0.09571 0.10998 0.12031 0.12824 0.14720 0.14873 0.15441 0.16446 0.17359 0.18121 0.21369 0.22026 0.22448 0.23575 0.25517 0.26213 0.27194 0.27657 0.29426 0.29649 0.31205 0.32008 0.33506 0.33934 0.36619 0.37412 0.39593 0.39756 0.43235 0.45633 0.45912 0.49134 0.54357 0.58166 0.58332 0.60035 0.61604 0.66887 0.69493 0.70637 0.74285 0.77117 0.79349 0.81360 0.84592 0.84837 0.86068 0.89643 0.95672 0.96938 1.01456 1.04871 1.05639 1.06439 1.08646 1.15234 1.19005 1.23515 1.25716 1.37201 1.45575 1.63776 1.71473 22.31384 22.38732 22.44875 22.47875 22.60039 22.62409 31.43160 31.49679 41.48191 41.52174 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.284683 -0.242861 -0.199770 -0.089729 -0.219984 0.337395 -0.165063 -0.669106 -0.160688 -0.298231 0.237138 0.237074 0.287825 0.219027 0.233646 0.233660 0.285654 0.258697 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.284683 -0.242861 -0.199770 -0.089729 0.254228 0.337395 0.122762 0.017226 0.124966 -0.039534 0.00000 -1.77057709e+00 -8.31227977e-01 -1.69251880e-03 1.15982728e+02 -3.67898605e+00 8.63330429e+01 2.68122981e-02 2.27101615e-02 4.51164838e+01 -9.0959 -1.8147 -0.0008 0.0002 0.0003 5.8441 35.0229 82.6453 108.1460 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 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 34.4663 82.6372 108.1375 111.1724 193.4741 250.0153 250.3630 333.9080 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