Gaussian 09 GINC-KIMIK2064 CBGUSER 000178368 EM64L-G09RevD.01 13-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 129.010761 0 1 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:7.1,8.4/rA:18P4OOO1NCCCHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s6;s7;s7;s8;s8;s8;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1293.inp" -scrdir="/scratch/" chk=000178368.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 3 5 5 5 6 6 7 7 7 8 8 8 2 3 4 6 17 18 6 15 16 7 9 8 10 11 12 13 14 1.6184 1.6175 1.5003 1.7857 0.9809 0.9809 1.4566 1.0193 1.0194 1.5288 1.0959 1.5224 1.0972 1.0965 1.093 1.0938 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 6 15 1 1 1 5 5 7 6 6 6 8 8 10 7 7 7 12 12 13 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 6 4 6 6 17 18 15 16 16 5 7 9 7 9 9 8 10 11 10 11 11 12 13 14 13 14 14 102.6441 114.621 103.6998 114.7243 103.2474 116.2002 118.8767 118.9084 109.7486 109.6655 106.118 101.702 116.5298 108.866 112.3055 108.8424 108.2781 115.2615 109.1735 108.6924 108.5971 108.1104 106.668 111.4274 111.9233 109.7114 108.8013 107.1348 107.6571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 15 15 15 16 16 16 1 1 1 5 5 5 9 9 9 6 6 6 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 17 17 17 18 18 18 5 7 9 5 7 9 5 7 9 1 7 9 1 7 9 8 10 11 8 10 11 8 10 11 12 13 14 12 13 14 12 13 14 -74.451 50.6013 178.3067 74.4193 -50.5653 -177.9927 -64.2565 173.2896 50.5354 -171.0457 66.5004 -56.2538 62.4609 -59.993 177.2528 63.1209 -171.5686 -51.6885 179.3227 -55.3668 64.5133 57.1579 179.6664 -64.3429 -59.5749 62.9336 178.9243 -179.7826 -57.2741 58.7166 -66.6098 55.4736 174.9135 170.5741 -67.3424 52.0975 55.205 177.2885 -63.2717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 108 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= 2628 NPrTT= 12758 LenC2= 2562 LenP2D= 8928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.69D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00384 0.00482 0.00519 0.00580 0.01252 0.02149 0.03723 0.04141 0.04348 0.04913 0.05458 0.05720 0.06270 0.06964 0.08773 0.08877 0.12025 0.12639 0.12880 0.15078 0.15898 0.15993 0.16062 0.16244 0.16328 0.16722 0.17355 0.19532 0.20948 0.21948 0.24002 0.30136 0.31263 0.34000 0.34138 0.34357 0.34390 0.34517 0.34614 0.37237 0.42268 0.44523 0.45552 0.47824 0.51151 0.51344 0.73814 RFO step: Lambda=-9.22833535D-08. 1 2 0.00084943 0.00000066 0.00000074 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D35 D36 D37 D38 D39 3.31090 3.30830 3.02962 3.70319 1.87266 1.87400 2.70761 1.93013 1.92940 2.91557 2.08653 2.92204 2.09099 2.09017 2.08890 2.09066 2.08654 1.83843 1.95484 1.69989 1.97263 1.76278 2.19035 1.99356 1.99234 2.03226 2.03834 2.00020 1.96413 1.90317 1.75096 1.98763 1.92246 1.92109 2.00102 1.86115 1.89127 1.91877 1.91745 1.86901 1.94479 1.95401 1.91910 1.89377 1.88501 1.86409 -1.69307 0.45795 2.78199 1.73322 -0.40641 -2.78874 -0.90128 -3.12430 1.14150 -2.77351 1.28665 -0.73073 1.25988 -0.96315 -2.98053 1.10475 -3.00103 -0.83315 -1.34792 0.82948 2.99737 1.23086 -2.92448 -0.91773 -0.97878 1.14906 -3.12738 3.13578 -1.01956 0.98719 -0.99182 1.13268 -3.08131 -3.08799 -0.96348 1.10571 1.14263 -3.01605 -0.94685 0.00003 0.00004 -0.00018 -0.00008 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00010 -0.00022 -0.00028 -0.00094 0.00006 0.00003 0.00021 0.00002 0.00004 0.00012 0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00004 0.00008 0.00032 -0.00018 0.00058 -0.00070 -0.00042 -0.00033 0.00000 -0.00008 -0.00013 -0.00006 0.00007 0.00041 -0.00005 -0.00025 -0.00009 -0.00010 -0.00004 0.00015 -0.00006 0.00003 0.00003 0.00002 -0.00016 0.00006 0.00011 -0.00007 0.00005 0.00103 0.00088 0.00030 0.00107 0.00105 0.00161 -0.00075 -0.00070 -0.00082 -0.00098 -0.00093 -0.00106 -0.00077 -0.00072 -0.00084 0.00015 0.00016 -0.00018 0.00050 0.00052 0.00017 0.00015 -0.00002 0.00007 0.00021 0.00003 0.00012 0.00063 0.00046 0.00055 0.00017 0.00021 0.00021 0.00034 0.00038 0.00037 0.00032 0.00036 0.00035 0.00003 0.00015 -0.00007 -0.00012 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00010 0.00004 0.00010 -0.00005 -0.00008 -0.00008 0.00003 -0.00004 -0.00014 -0.00014 -0.00002 0.00017 -0.00006 0.00017 -0.00018 0.00007 -0.00013 0.00002 -0.00006 -0.00014 0.00004 0.00011 0.00002 0.00003 0.00001 -0.00008 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00003 0.00091 0.00082 0.00102 0.00012 0.00028 0.00036 0.00001 0.00017 0.00025 0.00022 0.00038 0.00047 0.00038 0.00029 0.00004 0.00081 0.00072 0.00047 0.00026 0.00028 0.00020 0.00022 0.00024 0.00017 0.00037 0.00038 0.00031 0.00004 0.00009 0.00003 0.00008 0.00013 0.00007 -0.00004 0.00001 -0.00005 0.00013 -0.00006 -0.00035 -0.00106 0.00006 0.00003 0.00019 0.00000 0.00003 0.00008 0.00000 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00014 0.00012 0.00042 -0.00022 0.00050 -0.00077 -0.00038 -0.00037 -0.00014 -0.00023 -0.00015 0.00011 0.00001 0.00058 -0.00023 -0.00018 -0.00021 -0.00008 -0.00010 0.00001 -0.00003 0.00014 0.00006 0.00005 -0.00015 -0.00002 0.00012 -0.00004 0.00004 0.00103 0.00091 0.00033 0.00198 0.00187 0.00263 -0.00063 -0.00042 -0.00046 -0.00097 -0.00076 -0.00080 -0.00054 -0.00034 -0.00038 0.00053 0.00045 -0.00014 0.00131 0.00124 0.00064 0.00041 0.00026 0.00028 0.00043 0.00027 0.00029 0.00100 0.00084 0.00086 0.00021 0.00030 0.00024 0.00042 0.00051 0.00045 0.00028 0.00037 0.00031 3.31103 3.30824 3.02927 3.70214 1.87272 1.87404 2.70780 1.93014 1.92943 2.91566 2.08653 2.92209 2.09097 2.09017 2.08889 2.09065 2.08655 1.83856 1.95496 1.70031 1.97240 1.76329 2.18958 1.99317 1.99196 2.03213 2.03811 2.00005 1.96424 1.90318 1.75155 1.98741 1.92228 1.92088 2.00094 1.86104 1.89128 1.91875 1.91759 1.86906 1.94485 1.95387 1.91908 1.89389 1.88498 1.86413 -1.69204 0.45887 2.78232 1.73520 -0.40454 -2.78611 -0.90190 -3.12472 1.14105 -2.77448 1.28589 -0.73153 1.25933 -0.96349 -2.98091 1.10528 -3.00058 -0.83328 -1.34661 0.83071 2.99801 1.23127 -2.92422 -0.91746 -0.97835 1.14934 -3.12709 3.13678 -1.01872 0.98805 -0.99161 1.13298 -3.08107 -3.08757 -0.96297 1.10616 1.14291 -3.01567 -0.94655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000025 0.003535 0.000849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.406800e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 3 5 5 5 6 6 7 7 7 8 8 8 2 3 4 6 17 18 6 15 16 7 9 8 10 11 12 13 14 1.7521 1.7507 1.6032 1.9596 0.991 0.9917 1.4328 1.0214 1.021 1.5429 1.1041 1.5463 1.1065 1.1061 1.1054 1.1063 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 2 2 2 3 3 4 1 1 6 6 15 1 1 1 5 5 7 6 6 6 8 8 10 7 7 7 12 12 13 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 6 4 6 6 17 18 15 16 16 5 7 9 7 9 9 8 10 11 10 11 11 12 13 14 13 14 14 105.334 112.0039 97.3966 113.0233 100.9999 125.4979 114.2224 114.1524 116.4401 116.7883 114.6031 112.5364 109.0436 100.3228 113.8831 110.1487 110.0703 114.6498 106.6359 108.3616 109.9375 109.8618 107.0863 111.4285 111.9566 109.9565 108.5052 108.0034 106.8044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 15 15 15 16 16 16 1 1 1 5 5 5 9 9 9 6 6 6 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 17 17 17 18 18 18 5 7 9 5 7 9 5 7 9 1 7 9 1 7 9 8 10 11 8 10 11 8 10 11 12 13 14 12 13 14 12 13 -97.0056 26.2388 159.3964 99.306 -23.2857 -159.7828 -51.6393 -179.0093 65.4034 -158.9102 73.7199 -41.8675 72.1855 -55.1844 -170.7718 63.2974 -171.9466 -47.7358 -77.2303 47.5257 171.7364 70.523 -167.5602 -52.5822 -56.0802 65.8366 -179.1854 179.6668 -58.4164 56.5616 -56.8274 64.8978 -176.5463 -176.9286 -55.2034 63.3525 65.4681 -172.8067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 129.010761 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:7.1,8.4/rA:18P4OOO1NCCCHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s6;s7;s7;s8;s8;s8;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.618438 0.000000 1.617526 2.526222 0.000000 1.500263 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2.782942 2.798314 0.000000 2.836444 3.064773 4.126771 3.772246 0.000000 1.959645 2.791757 2.866059 3.171606 1.432804 0.000000 2.862453 4.176313 3.390994 3.629900 2.494665 1.542855 0.000000 3.415157 4.834876 4.295319 3.498125 3.049204 2.600264 1.546277 0.000000 2.415532 2.882117 2.749678 3.901411 2.088526 1.104143 2.183746 3.543077 0.000000 3.825721 4.924696 4.236474 4.709550 2.766875 2.140617 1.106504 2.186820 2.461489 0.000000 2.928245 4.418076 2.878261 3.692155 3.417083 2.163084 1.106069 2.185523 2.476185 1.779582 0.000000 2.980616 4.485332 3.984352 2.618657 3.362082 2.858831 2.204948 1.105398 3.865586 3.113736 2.581079 0.000000 3.968561 5.114524 5.108770 4.032563 2.831621 2.928508 2.212284 1.106328 3.920035 2.525749 3.115871 1.795037 0.000000 4.328462 5.851963 4.938219 4.311498 4.076058 3.540668 2.185305 1.104149 4.355972 2.546132 2.486522 1.787599 1.774661 0.000000 3.096344 2.714854 4.390527 4.118110 1.021383 2.097470 3.419490 4.036618 2.403994 3.670940 4.237743 4.230104 3.800296 5.082806 0.000000 3.220006 3.612529 4.696451 3.731566 1.020994 2.100949 2.724487 2.718980 2.990470 3.055424 3.741648 2.974420 2.215046 3.751229 1.718712 0.000000 2.340169 0.990969 3.303357 2.868815 3.889459 3.700481 5.008071 5.494090 3.862774 5.826304 5.209184 4.984340 5.762702 6.505211 3.490848 4.288771 0.000000 2.338593 3.321361 0.991679 2.879372 4.988630 3.766786 4.161928 4.864042 3.737206 5.070142 3.548227 4.382896 5.737299 5.422257 5.242269 5.464624 3.586725 0.000000 2.1391371 1.2702626 1.1113883 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= 107 107 107 107 107 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 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 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 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= 2628 NPrTT= 12758 LenC2= 2549 LenP2D= 8771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.28D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -740.929034104412 -740.779107834995 0.149926269417 -741.137971793179 -0.358863958184 -740.276060287243 0.861911505935 -741.331605911819 -1.055545624576 -741.381116557790 -0.049510645971 -741.381889232054 -0.000772674264 -741.381989275628 -0.000100043574 -741.381993350852 -0.000004075224 -741.382039696026 -0.000046345174 -741.382039818165 -0.000000122140 -741.382039905766 -0.000000087601 -741.382039973855 -0.000000068089 -741.382039985549 -0.000000011694 -741.382039986318 -0.000000000768 -741.382039986336 -0.000000000018 -741.382039986345 -0.000000000009 -741.382039986 17 7.396102588514e+02 -2.825790073974e+03 8.072140869976e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18329448. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.08075820e-01 -3.67532332e-01 1.25126064e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 15 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.033201909 -0.003582596 0.019600446 0.045836530 -0.048687669 0.009225856 0.011893196 0.046323111 0.048295263 -0.004428344 0.036927462 -0.089295974 -0.009522270 -0.021152781 -0.005683249 -0.014477246 -0.019250210 0.019270539 0.003015111 0.009286788 -0.001224140 -0.005515487 0.003567184 -0.004733695 0.005779980 0.006662736 0.014038412 -0.001354904 -0.007628386 0.004451365 0.001786751 0.003197584 0.006731790 0.004664079 0.002087623 -0.005014854 0.001987044 -0.003571243 -0.004865391 -0.006815466 0.002905305 0.001915972 0.010590638 -0.006013494 -0.007158157 -0.013000853 -0.002869598 -0.003157629 0.003010297 -0.004056116 -0.003487894 -0.000247148 0.005854298 0.001091340 0.089295974 0.020521291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.430188740980 -741.430217901926 -0.000029160946 -741.430208190009 0.000009711917 -741.430219280768 -0.000011090759 -741.430219730928 -0.000000450159 -741.430219744259 -0.000000013331 -741.430219748639 -0.000000004381 -741.430219748863 -0.000000000224 -741.430219748878 -0.000000000015 -741.430219748878 0.000000000000 -741.430219749 10 7.385222537897e+02 -2.772080404579e+03 7.811529069439e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18327175. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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= 5886 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 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 -76.476375 -18.785182 -18.784923 -18.737814 -14.002794 -9.969764 -9.912197 -9.889684 -6.447716 -4.665091 -4.664578 -4.661255 -0.956451 -0.923097 -0.865408 -0.836827 -0.709661 -0.637026 -0.578568 -0.527918 -0.482687 -0.480061 -0.443432 -0.414814 -0.392847 -0.380090 -0.372735 -0.336660 -0.328882 -0.315550 -0.314008 -0.303528 -0.284715 -0.270792 -0.242124 -0.230967 -0.198645 -0.036647 0.006643 0.012750 0.057484 0.066289 0.077110 0.087776 0.102833 0.122229 0.133568 0.139170 0.155719 0.168086 0.178551 0.196393 0.210834 0.226912 0.279114 0.287146 0.319089 0.331763 0.344216 0.357404 0.401758 0.410767 0.425603 0.439374 0.465989 0.480991 0.496117 0.543982 0.584057 0.623672 0.634158 0.638897 0.710157 0.723340 0.742508 0.760578 0.795804 0.841045 0.848668 0.875952 0.899857 0.935630 0.955284 0.971266 0.998202 1.056679 1.066834 1.079197 1.109287 1.182641 1.203272 1.280551 1.359125 1.381751 1.465352 1.673083 4.645781 4.670271 4.717481 6.193721 22.494031 22.592063 22.643784 31.455092 41.393635 41.455132 41.516915 166.542898 106.132637 29.118618 29.118482 29.119520 22.048582 15.958958 15.958062 15.957420 15.605962 14.672812 14.670682 14.674782 2.544256 2.739820 2.840698 1.828579 1.479751 1.606010 1.856879 1.589880 1.479814 1.689000 1.386735 1.508409 2.084905 1.187643 1.387505 2.179010 1.602916 1.269662 1.365022 1.607854 2.235844 2.308453 2.084275 2.345248 2.016440 2.904260 2.264691 2.114626 1.470736 2.020862 1.649318 1.824942 1.265010 1.172370 1.334903 1.528915 0.999932 1.446230 1.206385 1.139891 1.552202 1.419411 1.573987 1.408222 1.499720 1.418387 1.732985 1.858450 2.426666 2.138777 2.573570 2.243604 2.505951 2.600110 2.107161 2.153272 2.310237 2.628925 2.613447 2.500802 2.838437 2.388864 2.449930 2.692735 2.802008 2.948260 3.096084 2.820826 2.851553 2.787582 2.949548 3.042098 2.676888 2.810698 2.878541 2.569405 2.622670 2.720593 2.797178 3.147831 3.484634 4.491671 4.786904 4.965158 11.478158 11.496234 11.509151 25.393155 57.413492 57.398279 57.375690 80.072703 105.858258 105.852302 105.848082 431.347883 7.385222537897D+02 PT1133S 2017-09-13T21:25:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O N C C C H H H H H H H H H H 1.300859 -0.709467 -0.692555 -0.602455 -0.550260 -0.507945 -0.371201 -0.662405 0.292539 0.211346 0.233973 0.248658 0.241497 0.200573 0.296119 0.272596 0.401540 0.396588 0.00000 -9.96976 -9.91220 -9.88968 -6.44772 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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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|10 H 1S|2S|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 0.74239 1.22710 0.95630 1.02533 1.06513 0.33011 1.82980 1.82777 1.82924 0.16596 0.16638 0.16549 0.55204 0.52657 0.55072 0.39968 0.29035 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0.00000 -6.61407328e-02 -3.47948672e-01 1.56222965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1681 -0.8844 0.3971 0.9839 -49.1317 -54.3539 -62.7296 0.5729 -0.8066 6.5644 6.2734 1.0512 -7.3245 0.5729 -0.8066 6.5644 12.0994 -2.0233 -7.3046 6.0860 9.0360 -14.4232 -13.5591 -15.8027 -1.7519 4.9043 -740.0367 -374.5862 -302.4101 -20.1973 -34.6146 -10.7431 38.2221 -3.4292 8.3168 -197.1274 -190.1734 -121.3545 28.8412 20.0734 -15.5866 0 -741.4302197 3.816E-9 4.192E-5 4.6640929,0.7815229,-5.4456158,0.4259179,-0.5996639,4.8804857 C01 [X(C3H10N1O3P1)] -0.0661407 -0.3479487 0.156223 @ -0.000063731 0.000020897 -0.000160650 -0.000000199 -0.000058082 -0.000019289 0.000021820 0.000013738 0.000040734 -0.000003481 -0.000091228 0.000160139 -0.000036136 -0.000024327 0.000027833 0.000104292 0.000066664 -0.000034191 -0.000014404 0.000024143 0.000004864 0.000002852 -0.000007282 -0.000036499 -0.000021746 0.000006509 0.000014002 0.000001632 0.000006333 0.000003524 0.000012499 0.000003438 0.000000170 -0.000000906 0.000002057 0.000001842 -0.000001093 -0.000004490 0.000016299 0.000003462 0.000010850 0.000000232 -0.000001064 0.000000035 0.000010402 -0.000006607 0.000004465 -0.000002293 0.000012952 0.000009106 0.000003914 -0.000010142 0.000017173 -0.000031035 129.010761 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:7.1,8.4/rA:18P4OOO1NCCCHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s6;s7;s7;s8;s8;s8;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000178368 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C3H10NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 129.010761 0 1 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:7.1,8.4/rA:18P4OOO1NCCCHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s6;s7;s7;s8;s8;s8;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2195.inp" -scrdir="/scratch/" chk=000178368-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000281 0.000081 0.101420 0.035614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.005351e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 510.9750425097 108 244 108 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 0 129.010761 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:7.1,8.4/rA:18P4OOO1NCCCHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s6;s7;s7;s8;s8;s8;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.752053 0.000000 1.750678 2.785107 0.000000 1.603204 2.782942 2.798313 0.000000 2.836445 3.064774 4.126771 3.772246 0.000000 1.959645 2.791757 2.866059 3.171605 1.432804 0.000000 2.862453 4.176313 3.390994 3.629899 2.494665 1.542855 0.000000 3.415157 4.834876 4.295318 3.498124 3.049205 2.600264 1.546277 0.000000 2.415532 2.882118 2.749678 3.901411 2.088526 1.104144 2.183746 3.543076 0.000000 3.825722 4.924696 4.236474 4.709549 2.766875 2.140618 1.106504 2.186820 2.461489 0.000000 2.928245 4.418076 2.878261 3.692154 3.417083 2.163084 1.106069 2.185523 2.476185 1.779582 0.000000 2.980616 4.485332 3.984352 2.618656 3.362083 2.858831 2.204948 1.105398 3.865586 3.113737 2.581080 0.000000 3.968562 5.114524 5.108770 4.032563 2.831621 2.928507 2.212284 1.106328 3.920035 2.525748 3.115870 1.795038 0.000000 4.328463 5.851964 4.938219 4.311498 4.076059 3.540669 2.185306 1.104149 4.355972 2.546133 2.486522 1.787599 1.774661 0.000000 3.096344 2.714855 4.390526 4.118110 1.021382 2.097470 3.419489 4.036618 2.403994 3.670940 4.237742 4.230104 3.800296 5.082806 0.000000 3.220007 3.612529 4.696450 3.731566 1.020994 2.100949 2.724486 2.718981 2.990470 3.055424 3.741648 2.974421 2.215047 3.751230 1.718712 0.000000 2.340169 0.990969 3.303357 2.868816 3.889460 3.700481 5.008071 5.494090 3.862775 5.826305 5.209184 4.984340 5.762703 6.505212 3.490849 4.288772 0.000000 2.338593 3.321361 0.991679 2.879372 4.988631 3.766786 4.161928 4.864042 3.737206 5.070142 3.548227 4.382896 5.737299 5.422257 5.242269 5.464624 3.586726 0.000000 C3H10NO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129.010761 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:7.1,8.4/rA:18P4OOO1NCCCHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s6;s7;s7;s8;s8;s8;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 2.1391373 1.2702628 1.1113882 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= 2628 NPrTT= 12758 LenC2= 2549 LenP2D= 8771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.28D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -740.975131679046 -741.088292406714 -0.113160727668 -740.960428942065 0.127863464649 -740.575266235987 0.385162706079 -740.575331402756 -0.000065166769 -737.161554941004 3.413776461752 -740.849659755075 -3.688104814072 -741.261120459552 -0.411460704476 -741.416153410564 -0.155032951012 -741.427201019691 -0.011047609127 -741.429982948113 -0.002781928422 -741.430198914311 -0.000215966198 -741.430234179470 -0.000035265159 -741.430236476846 -0.000002297376 -741.430236664078 -0.000000187232 -741.430236693245 -0.000000029167 -741.430236694023 -0.000000000778 -741.430236694140 -0.000000000117 -741.430236694153 -0.000000000013 -741.430236694151 0.000000000002 -741.430236694 20 7.385221137202e+02 -2.772080232986e+03 7.811528400615e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18327355. IVT= 55054 IEndB= 55054 NGot= 402653184 MDV= 385272690 LenX= 385272690 LenY= 385260585 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= 5886 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18320466. 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= 5886 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= 4.61D-15 1.75D-09 XBig12= 1.04D+02 6.14D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.61D-15 1.75D-09 XBig12= 3.26D+01 1.17D+00. 54 vectors produced by pass 2 Test12= 4.61D-15 1.75D-09 XBig12= 6.14D-02 4.60D-02. 54 vectors produced by pass 3 Test12= 4.61D-15 1.75D-09 XBig12= 1.77D-05 5.28D-04. 30 vectors produced by pass 4 Test12= 4.61D-15 1.75D-09 XBig12= 1.09D-09 3.70D-06. 3 vectors produced by pass 5 Test12= 4.61D-15 1.75D-09 XBig12= 1.05D-13 8.60D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 249 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.499 -4.257 75.979 0.840 -0.316 66.674 123.055 -13.606 140.642 0.416 -11.123 135.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT357.300S 2017-09-13T21:27:30.000+02:00 -76.47638 -18.78520 -18.78492 -18.73781 -14.00280 -9.96977 -9.91220 -9.88969 -6.44772 -4.66509 -4.66458 -4.66126 -0.95645 -0.92310 -0.86541 -0.83683 -0.70966 -0.63703 -0.57857 -0.52792 -0.48269 -0.48007 -0.44343 -0.41481 -0.39285 -0.38009 -0.37274 -0.33666 -0.32888 -0.31555 -0.31401 -0.30353 -0.28472 -0.27080 -0.24212 -0.23096 -0.19864 -0.03665 0.00661 0.01277 0.05748 0.06629 0.07710 0.08778 0.10282 0.12222 0.13357 0.13917 0.15573 0.16809 0.17855 0.19639 0.21083 0.22691 0.27912 0.28715 0.31909 0.33174 0.34420 0.35741 0.40175 0.41074 0.42560 0.43931 0.46598 0.48100 0.49611 0.54396 0.58406 0.62367 0.63415 0.63890 0.71014 0.72333 0.74251 0.76059 0.79574 0.84102 0.84864 0.87596 0.89985 0.93561 0.95529 0.97126 0.99820 1.05668 1.06684 1.07920 1.10928 1.18264 1.20328 1.28055 1.35916 1.38172 1.46538 1.67308 4.64578 4.67027 4.71749 6.19372 22.49403 22.59206 22.64378 31.45509 41.39363 41.45513 41.51692 166.54289 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O N C C C H H H H H H H H H H 1.171566 -0.694849 -0.680509 -0.640439 -0.545145 -0.406357 -0.357299 -0.695757 0.316591 0.234942 0.228275 0.262569 0.200798 0.226070 0.314490 0.297582 0.384372 0.383100 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 P O O O N C C C 1.171566 -0.310477 -0.297409 -0.640439 0.066928 -0.089765 0.105918 -0.006321 0.00000 -1.08608588e-01 3.39417319e-01 -1.51251509e-01 8.14994220e+01 -4.25689304e+00 7.59786134e+01 8.39548050e-01 -3.16007442e-01 6.66740959e+01 -13.4999 -0.0022 -0.0016 -0.0015 11.9696 19.4576 23.3298 107.0044 123.8459 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 21.8905 106.9866 123.7965 131.4128 171.1165 210.3779 241.8397 248.3646 273.4675 330.1534 356.8670 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