Gaussian 09 GINC-KIMIK2076 CBGUSER 000021996 EM64L-G09RevD.01 25-Apr-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 88.0669 0 1 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,6.2/rA:17NN2CCCC3CHHHHHHHHHH/rB:s1;s1;s3;s3;s2s4;s1;s3;s4;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21984.inp" -scrdir="/scratch/" chk=000021996.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 000021996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 4 5 5 5 6 7 7 7 2 3 7 6 4 5 8 6 9 10 11 12 13 14 15 16 17 1.3587 1.4702 1.4555 1.2898 1.5224 1.5217 1.098 1.4903 1.0928 1.094 1.0958 1.0946 1.0952 1.099 1.0955 1.0946 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 1 4 4 5 3 3 3 6 6 9 3 3 3 11 11 12 2 2 4 1 1 1 15 15 16 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 3 7 7 6 4 5 8 5 8 8 6 9 10 9 10 10 11 12 13 12 13 13 4 14 14 15 16 17 16 17 17 112.2315 116.5055 113.5275 105.9475 101.2085 112.9064 110.9681 112.1325 108.954 110.3232 99.6645 112.8267 114.6111 110.1589 108.8494 110.1761 111.5965 111.2762 110.4302 107.8612 107.7509 107.7646 115.8216 123.5474 120.624 110.2038 111.5024 111.4622 106.8575 107.9786 108.6626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 7 2 2 2 7 7 7 2 2 2 3 3 3 1 1 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 3 3 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 2 2 3 3 3 3 3 3 7 7 7 7 7 7 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 5 8 4 5 8 15 16 17 15 16 17 4 14 6 9 10 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 2 14 2 14 2 14 -16.3097 -149.6032 23.2185 143.2641 -92.2837 157.9507 -82.0038 42.4484 -52.8156 -171.3117 67.0576 174.4774 55.9814 -65.6493 1.7036 -177.3384 -19.179 -135.985 96.8284 -139.7732 103.4208 -23.7658 97.807 -18.9989 -146.1855 -53.7907 66.7498 -173.6165 59.7665 -179.693 -60.0592 -178.5948 -58.0543 61.5795 12.1786 -168.7493 130.977 -49.9509 -108.1215 70.9506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 102 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1935 LenP2D= 7417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.79D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00470 0.00813 0.01380 0.01640 0.02330 0.04072 0.04387 0.04730 0.05612 0.05670 0.05943 0.06737 0.07263 0.07686 0.08131 0.09002 0.12844 0.13886 0.15933 0.15998 0.16004 0.16035 0.16101 0.16331 0.19084 0.20213 0.27260 0.29775 0.30841 0.32928 0.33802 0.33989 0.34163 0.34196 0.34222 0.34261 0.34278 0.34321 0.34493 0.34531 0.36403 0.39008 0.48670 0.65321 RFO step: Lambda=-2.14467726D-07. 1 2 3 0.00125542 0.00000108 0.00000000 0.00000204 0.00000180 0.00000180 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 A30 A31 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 2.68081 2.85261 2.77147 2.49540 2.94541 2.90199 2.11209 2.88087 2.08473 2.09792 2.08649 2.08854 2.08900 2.06233 2.08070 2.08566 2.10664 1.91700 1.99839 2.07113 1.89416 1.77374 1.96500 1.89154 2.00755 1.90864 1.91087 1.76636 1.97399 1.93216 1.98200 1.93029 1.87861 1.92229 1.94641 1.92965 1.88878 1.89609 1.87911 1.97992 2.09269 2.20668 1.89476 1.91517 1.96715 1.89592 1.89377 1.89581 -0.26492 -2.64650 0.39844 2.55560 -1.61126 2.74415 -1.38188 0.73445 -0.78136 -2.85100 1.31704 -3.09198 1.12156 -0.99358 0.00181 -3.05107 -0.36073 -2.48718 1.68612 -2.48871 1.66802 -0.44187 1.63632 -0.49013 -2.60002 -1.00891 1.08846 -3.10460 1.01203 3.10940 -1.08365 -3.11418 -1.01681 1.07332 0.24287 -2.99433 2.36372 -0.87348 -1.80534 1.24064 -0.00012 0.00001 -0.00003 -0.00005 0.00003 -0.00003 0.00005 0.00017 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00006 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00005 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00006 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00005 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00008 0.00002 -0.00007 0.00030 -0.00012 0.00016 0.00069 0.00007 0.00003 0.00016 0.00010 0.00002 -0.00012 0.00005 0.00005 0.00011 0.00007 0.00014 -0.00039 -0.00011 -0.00005 0.00013 0.00003 -0.00014 0.00000 0.00003 -0.00034 0.00015 0.00003 -0.00015 0.00016 0.00014 0.00015 0.00007 -0.00027 0.00004 -0.00001 0.00003 0.00006 0.00047 -0.00051 0.00008 -0.00019 -0.00003 -0.00006 -0.00001 0.00021 -0.00083 -0.00047 0.00091 0.00078 0.00092 0.00080 0.00068 0.00081 0.00047 0.00061 0.00050 0.00062 0.00077 0.00066 0.00038 0.00018 -0.00055 -0.00023 -0.00053 -0.00060 -0.00028 -0.00058 -0.00053 -0.00021 -0.00051 0.00043 0.00062 0.00052 0.00037 0.00056 0.00046 0.00028 0.00048 0.00038 0.00013 0.00041 0.00002 0.00030 0.00021 0.00049 -0.00021 -0.00004 -0.00006 -0.00008 -0.00011 -0.00001 0.00001 0.00015 -0.00012 -0.00010 -0.00011 -0.00006 0.00003 0.00006 -0.00001 -0.00004 -0.00009 -0.00016 -0.00002 0.00045 0.00017 0.00003 0.00029 -0.00014 0.00005 -0.00029 0.00004 0.00004 -0.00001 -0.00024 0.00024 -0.00058 0.00049 -0.00019 0.00023 0.00007 0.00002 -0.00006 -0.00008 -0.00016 0.00016 0.00006 -0.00005 0.00006 -0.00011 0.00011 0.00006 -0.00006 -0.00091 -0.00139 0.00044 0.00066 0.00080 0.00069 0.00092 0.00106 0.00069 0.00056 0.00066 0.00047 0.00033 0.00044 0.00103 0.00041 0.00010 -0.00021 -0.00065 -0.00029 -0.00060 -0.00105 -0.00015 -0.00046 -0.00091 0.00095 0.00100 0.00110 0.00122 0.00128 0.00137 0.00091 0.00096 0.00106 -0.00071 -0.00004 -0.00058 0.00009 -0.00021 0.00046 -0.00022 -0.00012 -0.00004 -0.00015 0.00019 -0.00012 0.00018 0.00084 -0.00005 -0.00007 0.00005 0.00003 0.00004 -0.00006 0.00004 0.00001 0.00002 -0.00009 0.00012 0.00006 0.00006 -0.00002 0.00042 -0.00011 -0.00009 -0.00029 0.00006 -0.00030 0.00014 -0.00022 0.00009 -0.00042 0.00062 -0.00003 0.00030 -0.00020 0.00006 -0.00007 -0.00006 -0.00010 0.00063 -0.00046 0.00003 -0.00014 -0.00013 0.00005 0.00005 0.00015 -0.00174 -0.00185 0.00135 0.00145 0.00173 0.00150 0.00160 0.00187 0.00116 0.00116 0.00116 0.00110 0.00110 0.00110 0.00141 0.00059 -0.00044 -0.00043 -0.00118 -0.00089 -0.00088 -0.00163 -0.00068 -0.00067 -0.00142 0.00138 0.00162 0.00162 0.00159 0.00184 0.00183 0.00120 0.00144 0.00143 -0.00058 0.00037 -0.00056 0.00039 0.00000 0.00095 2.68059 2.85249 2.77144 2.49525 2.94561 2.90186 2.11226 2.88171 2.08468 2.09786 2.08655 2.08857 2.08904 2.06227 2.08075 2.08567 2.10666 1.91691 1.99850 2.07119 1.89422 1.77372 1.96542 1.89144 2.00746 1.90835 1.91093 1.76606 1.97413 1.93194 1.98209 1.92987 1.87924 1.92226 1.94671 1.92945 1.88883 1.89602 1.87905 1.97982 2.09332 2.20623 1.89479 1.91504 1.96701 1.89597 1.89382 1.89596 -0.26666 -2.64835 0.39980 2.55705 -1.60953 2.74565 -1.38028 0.73632 -0.78020 -2.84984 1.31820 -3.09088 1.12266 -0.99248 0.00322 -3.05048 -0.36117 -2.48761 1.68494 -2.48960 1.66714 -0.44349 1.63564 -0.49081 -2.60144 -1.00753 1.09008 -3.10298 1.01362 3.11124 -1.08183 -3.11299 -1.01537 1.07475 0.24229 -2.99396 2.36317 -0.87309 -1.80534 1.24160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000031 0.005678 0.001256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.403876e-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 2 3 3 3 4 4 4 5 5 5 6 7 7 7 2 3 7 6 4 5 8 6 9 10 11 12 13 14 15 16 17 1.4186 1.5095 1.4666 1.3205 1.5586 1.5357 1.1177 1.5245 1.1032 1.1102 1.1041 1.1052 1.1054 1.0913 1.1011 1.1037 1.1148 -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 = 0.0002|-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 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 2 2 3 1 1 1 1 4 4 5 3 3 3 6 6 9 3 3 3 11 11 12 2 2 4 1 1 1 15 15 16 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 3 7 7 6 4 5 8 5 8 8 6 9 10 9 10 10 11 12 13 12 13 13 4 14 14 15 16 17 16 17 17 109.8362 114.4992 118.6672 108.5273 101.6278 112.5861 108.3775 115.0243 109.357 109.4845 101.205 113.1013 110.7046 113.5601 110.5976 107.6365 110.1391 111.5211 110.5609 108.2189 108.638 107.6652 113.4411 119.9021 126.4337 108.5617 109.7314 112.7092 108.6285 108.5049 108.622 -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 = 0.0001|-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 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 7 2 2 2 7 7 7 2 2 2 3 3 3 1 1 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 3 3 9 9 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 2 2 3 3 3 3 3 3 7 7 7 7 7 7 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 4 5 8 4 5 8 15 16 17 15 16 17 4 14 6 9 10 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 2 14 2 14 2 -15.1788 -151.6334 22.829 146.4252 -92.3183 157.2281 -79.1756 42.0808 -44.7685 -163.3505 75.4611 -177.1573 64.2608 -56.9277 0.1037 -174.8133 -20.6682 -142.5049 96.6075 -142.5927 95.5706 -25.317 93.7542 -28.0826 -148.9702 -57.8065 62.3641 -177.8803 57.9849 178.1555 -62.0888 -178.4295 -58.2589 61.4967 13.9154 -171.5625 135.4314 -50.0465 -103.4383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 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-0.30004 0.03324 -0.67254 0.40094 0.77053 -0.09752 -0.26238 0.20073 -0.63306 0.03227 1.50548 0.53221 -0.95285 -0.51326 -0.18690 0.26414 0.37281 -0.50698 -0.38167 0.36399 -0.11992 0.24889 -0.05018 0.15408 0.06768 -0.27289 -0.09480 -0.15783 0.12670 -0.15589 0.21749 -0.32080 0.05664 -0.64611 -0.08010 0.05756 -0.23125 0.18065 -0.58334 -1.16461 -0.32309 -0.83444 -0.88171 -0.78404 1.18839 -1.17448 -0.92447 -0.22818 -0.30636 0.66582 0.64848 0.19691 -0.34640 0.00778 -0.01018 -0.02080 0.08612 -0.17446 -0.05449 -0.05099 0.02220 0.01554 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.15932 0.83089 0.84049 0.70508 0.88732 0.94720 1.20886 0.04774 0.08923 0.38342 1.15994 0.83013 0.91073 0.75672 0.90636 1.10945 0.85864 0.00866 0.16203 0.26846 1.17433 0.81412 0.74036 0.51409 0.89243 0.81046 0.91326 0.01960 0.02722 0.13366 1.17420 0.81418 0.73051 0.61290 0.86781 0.91625 0.93425 0.05843 0.15476 0.25316 1.17422 0.81432 0.72965 0.66883 0.88901 0.92117 0.91698 0.15674 0.22039 0.21219 1.17433 0.81427 0.76560 0.45928 0.94052 0.85685 0.81615 0.16653 0.09970 0.23081 1.17422 0.81434 0.73786 0.67398 0.93526 0.83742 0.93603 0.20071 0.12263 0.20556 0.52229 0.25095 0.51585 0.25331 0.51409 0.24470 0.51160 0.25486 0.51659 0.26791 0.51359 0.26862 0.51099 0.24612 0.51309 0.23440 0.51636 0.26350 0.51710 0.27188 -1.9003 1.4354 1.2395 2.6848 -44.3651 -40.6371 -44.0862 4.0053 0.3916 -0.8054 -1.3356 2.3924 -1.0568 4.0053 0.3916 -0.8054 10.3024 -4.4749 -0.7626 1.1214 5.5652 0.1862 2.7947 1.6223 -0.3346 -0.1798 -440.1324 -417.0790 -87.7502 16.7553 -1.7245 0.5079 9.0793 -1.6185 2.7171 -147.7141 -95.3732 -84.8818 1.6917 -0.3180 -2.1615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,6.2/rA:17NN2CCCC3CHHHHHHHHHH/rB:s1;s1;s3;s3;s2s4;s1;s3;s4;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.418625 0.000000 1.509537 2.396777 0.000000 2.378344 2.381064 1.558646 0.000000 2.533305 3.688385 1.535665 2.610098 0.000000 2.224131 1.320511 2.382626 1.524489 3.708219 0.000000 1.466601 2.426716 2.560023 3.741178 3.292001 3.503461 0.000000 2.142832 2.917419 1.117668 2.198494 2.180010 2.916658 2.708603 0.000000 3.296511 3.231073 2.235108 1.103190 3.196157 2.210331 4.521611 2.415019 0.000000 2.950380 3.014679 2.210296 1.110174 2.676949 2.178845 4.382171 3.075211 1.786518 0.000000 2.775893 3.807773 2.178286 2.854512 1.104125 3.828895 3.682188 3.099390 3.626046 2.524518 0.000000 2.832856 4.185893 2.196584 3.566039 1.105206 4.481984 3.077701 2.526187 4.138548 3.746017 1.789864 0.000000 3.487898 4.502468 2.184649 2.893168 1.105450 4.257973 4.272494 2.532879 3.130108 2.876670 1.794787 1.784654 0.000000 3.255733 2.090844 3.448556 2.343341 4.742070 1.091339 4.454329 3.903900 2.735689 2.798072 4.789245 5.559555 5.211639 0.000000 2.095550 2.574590 3.473233 4.425274 4.227408 3.850237 1.101061 3.720068 5.278072 5.001713 4.425749 4.038990 5.259144 4.646841 0.000000 2.112343 3.347860 2.865193 4.260439 3.056288 4.321457 1.103683 3.051889 5.047525 4.748583 3.420248 2.511712 4.047845 5.337141 1.790756 0.000000 2.157780 2.869474 2.862791 4.032515 3.767972 3.806086 1.114784 2.556043 4.588642 4.868401 4.397954 3.514470 4.581259 4.701945 1.798396 1.801842 0.000000 3.2821801 3.1351700 1.7388825 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1931 LenP2D= 7362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.38D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -305.419617923266 -305.469020298830 -0.049402375564 -305.548993465594 -0.079973166764 -305.546963352220 0.002030113374 -305.558147326828 -0.011183974608 -305.558547503579 -0.000400176751 -305.558558552535 -0.000011048955 -305.558561091100 -0.000002538565 -305.558465212738 0.000095878362 -305.558465302689 -0.000000089952 -305.558465301957 0.000000000732 -305.558465310017 -0.000000008060 -305.558465310540 -0.000000000523 -305.558465310582 -0.000000000043 -305.558465310598 -0.000000000016 -305.558465311 15 3.046492271908e+02 -1.348035447305e+03 4.191690460733e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9353145. IVT= 43964 IEndB= 43964 NGot= 402653184 MDV= 394222661 LenX= 394222661 LenY= 394214120 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.47640533e-01 5.64725092e-01 4.87672577e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.051394707 -0.032587644 -0.002522911 0.025094816 -0.017377335 -0.005385918 -0.011238269 0.021047108 -0.012772316 0.007439464 0.005645008 0.007694353 -0.007305754 -0.002619044 0.001808194 0.052101803 0.036469735 0.008075610 0.004234107 -0.010998911 -0.008850118 -0.002737114 -0.005202909 0.010483186 -0.001463730 0.008711947 0.002303305 -0.006489231 0.006834321 -0.004899463 0.003340738 -0.000483647 -0.004698004 -0.006615179 -0.004097941 0.000215702 -0.002874010 0.005339485 0.003319403 -0.001365324 -0.008603724 -0.003102646 0.003505554 -0.002864864 -0.002278056 -0.005094852 0.003294812 -0.001506307 0.000861688 -0.002506395 0.012115987 0.052101803 0.014502511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -305.570779983212 -305.570869024293 -0.000089041082 -305.570865683925 0.000003340368 -305.570869686077 -0.000004002152 -305.570819805970 0.000049880107 -305.570819505042 0.000000300928 -305.570819903278 -0.000000398236 -305.570819896763 0.000000006515 -305.570819907558 -0.000000010794 -305.570819907619 -0.000000000062 -305.570819907631 -0.000000000012 -305.570819907633 -0.000000000001 -305.570819908 12 3.040557444045e+02 -1.333584425503e+03 4.123774137774e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9352187. IVT= 43964 IEndB= 43964 NGot= 402653184 MDV= 394222661 LenX= 394222661 LenY= 394214120 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= 4095 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 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 -14.020800 -14.016733 -9.938954 -9.914620 -9.914230 -9.905939 -9.891264 -0.920396 -0.753973 -0.716989 -0.631764 -0.605473 -0.534325 -0.494647 -0.448879 -0.418806 -0.396534 -0.378074 -0.371034 -0.360194 -0.347538 -0.323847 -0.314928 -0.300519 -0.289245 -0.219280 -0.163547 -0.028054 0.079555 0.090741 0.102476 0.106708 0.119476 0.126500 0.143532 0.149219 0.152212 0.169413 0.179053 0.184521 0.199537 0.209868 0.215238 0.236597 0.256693 0.270403 0.278464 0.288216 0.311983 0.320486 0.346222 0.357295 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.15945 0.83083 0.84287 0.73960 0.85994 0.92893 1.19852 0.08146 0.08594 0.39547 1.16008 0.83006 0.91587 0.77703 0.87733 1.10043 0.84259 0.02846 0.18521 0.28207 1.17444 0.81414 0.73911 0.53993 0.87893 0.78770 0.90240 0.01482 0.03290 0.14180 1.17428 0.81422 0.72927 0.63941 0.84538 0.90383 0.92728 0.06789 0.15945 0.22853 1.17425 0.81435 0.72794 0.68059 0.87949 0.91672 0.91443 0.15151 0.21957 0.21307 1.17441 0.81431 0.76886 0.47514 0.93505 0.83947 0.80387 0.16117 0.08482 0.24343 1.17427 0.81438 0.73780 0.67987 0.93647 0.81794 0.93186 0.20324 0.11264 0.20765 0.51433 0.27485 0.51155 0.26255 0.50802 0.26546 0.50829 0.26239 0.51135 0.27152 0.50915 0.27650 0.51134 0.24114 0.50916 0.23826 0.51282 0.26873 0.50964 0.28654 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C H H H H H H H H H H -0.123021 0.000890 -0.026168 -0.489535 -0.691925 -0.300535 -0.616119 0.210822 0.225898 0.226521 0.229319 0.217132 0.214346 0.247521 0.252581 0.218453 0.203820 0.00000 -7.24590502e-01 5.74597776e-01 4.35346534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8417 1.4605 1.1065 2.5980 -43.6436 -40.4998 -44.5145 3.8967 0.1245 -0.7044 -0.7577 2.3862 -1.6285 3.8967 0.1245 -0.7044 11.7810 -5.1546 -2.2785 0.8136 5.6227 -0.8565 2.3534 1.3065 -0.5088 -0.2939 -453.9679 -436.9201 -87.0501 17.8333 -2.9248 -0.8782 9.5879 -2.4402 0.9906 -156.0973 -99.4801 -88.6149 1.9733 -0.8327 -1.8234 0 -305.5708199 3.471E-9 7.515E-5 -0.5633027,1.7740739,-1.2107712,2.897117,0.0925932,-0.5237026 C01 [X(C5H10N2)] -0.7245905 0.5745978 0.4353465 @ 0.000118419 0.000003279 0.000022392 -0.000163194 0.000039152 0.000107720 -0.000047514 -0.000034630 -0.000110748 -0.000134573 0.000273097 0.000110547 0.000024451 -0.000035963 0.000029148 0.000192403 -0.000205878 -0.000126264 0.000016703 -0.000010560 -0.000042809 0.000009258 -0.000016897 0.000045754 -0.000017562 -0.000025207 0.000010798 0.000008862 -0.000059474 -0.000020675 0.000008588 -0.000005395 -0.000017597 -0.000019646 0.000002462 0.000002207 0.000002762 0.000010980 0.000002039 -0.000033009 0.000045295 0.000002966 0.000021543 -0.000001910 -0.000006954 0.000002979 0.000011993 -0.000014412 0.000009531 0.000009655 0.000005888 88.0669 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,6.2/rA:17NN2CCCC3CHHHHHHHHHH/rB:s1;s1;s3;s3;s2s4;s1;s3;s4;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000021996 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.0669 0 1 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,6.2/rA:17NN2CCCC3CHHHHHHHHHH/rB:s1;s1;s3;s3;s2s4;s1;s3;s4;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23024.inp" -scrdir="/scratch/" chk=000021996-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 000021996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000256 0.000081 0.005981 0.002449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.520904e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 311.5804964903 90 208 90 27 27 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,6.2/rA:17NN2CCCC3CHHHHHHHHHH/rB:s1;s1;s3;s3;s2s4;s1;s3;s4;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.418625 0.000000 1.509536 2.396776 0.000000 2.378343 2.381064 1.558646 0.000000 2.533305 3.688385 1.535666 2.610098 0.000000 2.224131 1.320511 2.382626 1.524489 3.708219 0.000000 1.466601 2.426715 2.560022 3.741177 3.292001 3.503460 0.000000 2.142832 2.917418 1.117668 2.198494 2.180010 2.916657 2.708602 0.000000 3.296510 3.231072 2.235108 1.103190 3.196157 2.210330 4.521610 2.415019 0.000000 2.950379 3.014678 2.210296 1.110174 2.676949 2.178845 4.382170 3.075211 1.786518 0.000000 2.775892 3.807772 2.178286 2.854512 1.104125 3.828895 3.682187 3.099390 3.626046 2.524518 0.000000 2.832856 4.185892 2.196584 3.566038 1.105206 4.481983 3.077701 2.526186 4.138548 3.746017 1.789864 0.000000 3.487898 4.502467 2.184649 2.893167 1.105450 4.257972 4.272493 2.532878 3.130108 2.876669 1.794787 1.784654 0.000000 3.255733 2.090844 3.448556 2.343341 4.742069 1.091339 4.454328 3.903900 2.735689 2.798072 4.789245 5.559555 5.211638 0.000000 2.095551 2.574590 3.473232 4.425274 4.227409 3.850237 1.101062 3.720068 5.278072 5.001713 4.425749 4.038991 5.259144 4.646841 0.000000 2.112343 3.347859 2.865192 4.260439 3.056288 4.321457 1.103683 3.051888 5.047524 4.748583 3.420247 2.511712 4.047846 5.337141 1.790757 0.000000 2.157780 2.869474 2.862790 4.032515 3.767971 3.806085 1.114784 2.556043 4.588641 4.868401 4.397953 3.514470 4.581259 4.701944 1.798396 1.801841 0.000000 C5H10N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,6.2/rA:17NN2CCCC3CHHHHHHHHHH/rB:s1;s1;s3;s3;s2s4;s1;s3;s4;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 3.2821813 3.1351709 1.7388831 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= 1953 NPrTT= 9768 LenC2= 1931 LenP2D= 7362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.38D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -305.444418621491 -305.488518187110 -0.044099565619 -305.558453925843 -0.069935738733 -305.555979289253 0.002474636590 -305.570299745718 -0.014320456464 -305.570694448050 -0.000394702333 -305.570710297374 -0.000015849324 -305.570714529856 -0.000004232482 -305.570826491743 -0.000111961887 -305.570826572982 -0.000000081240 -305.570826589532 -0.000000016549 -305.570826596797 -0.000000007265 -305.570826602230 -0.000000005433 -305.570826602270 -0.000000000040 -305.570826602276 -0.000000000006 -305.570826602 15 3.040557126423e+02 -1.333584435136e+03 4.123773994012e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9352339. IVT= 44116 IEndB= 44116 NGot= 402653184 MDV= 394222509 LenX= 394222509 LenY= 394213968 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9349300. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.15D-15 1.85D-09 XBig12= 1.51D+02 9.92D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.15D-15 1.85D-09 XBig12= 6.22D+01 1.98D+00. 51 vectors produced by pass 2 Test12= 3.15D-15 1.85D-09 XBig12= 1.66D-01 5.02D-02. 51 vectors produced by pass 3 Test12= 3.15D-15 1.85D-09 XBig12= 2.74D-05 6.53D-04. 23 vectors produced by pass 4 Test12= 3.15D-15 1.85D-09 XBig12= 1.76D-09 4.06D-06. 3 vectors produced by pass 5 Test12= 3.15D-15 1.85D-09 XBig12= 3.81D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 230 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.228 1.947 68.022 0.254 1.262 48.940 150.740 12.583 108.746 5.819 6.383 80.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT266S 2017-04-25T23:04:19.000+02:00 -14.02081 -14.01674 -9.93896 -9.91462 -9.91423 -9.90594 -9.89126 -0.92040 -0.75398 -0.71699 -0.63176 -0.60547 -0.53433 -0.49465 -0.44888 -0.41881 -0.39653 -0.37807 -0.37103 -0.36019 -0.34754 -0.32385 -0.31493 -0.30052 -0.28925 -0.21928 -0.16355 -0.02806 0.07955 0.09075 0.10248 0.10670 0.11948 0.12650 0.14353 0.14922 0.15221 0.16941 0.17905 0.18452 0.19953 0.20987 0.21524 0.23661 0.25669 0.27042 0.27846 0.28822 0.31201 0.32048 0.34622 0.35731 0.36846 0.37269 0.40914 0.42202 0.45623 0.47810 0.48318 0.52406 0.58194 0.58815 0.61814 0.68876 0.77281 0.78112 0.84529 0.88345 0.91292 0.94033 0.97606 1.00714 1.04660 1.05464 1.09515 1.10453 1.12610 1.16218 1.17037 1.19938 1.31003 1.42017 1.48110 22.45090 22.52318 22.56714 22.63010 22.64714 31.45092 31.51250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C H H H H H H H H H H -0.123109 0.000901 -0.026100 -0.489533 -0.691817 -0.300542 -0.616139 0.210809 0.225880 0.226506 0.229293 0.217115 0.214322 0.247521 0.252590 0.218466 0.203836 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N N C C C C C -0.123109 0.000901 0.184709 -0.037147 -0.031087 -0.053021 0.058754 0.00000 -2.51304180e-01 8.78193192e-01 4.58424508e-01 8.12278163e+01 1.94713783e+00 6.80218200e+01 2.54284355e-01 1.26160025e+00 4.89400194e+01 -17.2539 -13.7502 -0.0008 -0.0006 0.0005 18.3494 100.2236 186.4376 192.7157 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 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 100.1660 186.4284 192.6857 216.4475 266.4533 375.8711 430.6291 523.6990 587.4215 707.0102 752.9987 808.4964 866.3049 903.6401 938.5201 959.2531 1036.7058 1076.2964 1113.2809 1121.5055 1148.6190 1205.3189 1238.7099 1249.9179 1260.2026 1330.2909 1333.7072 1387.0929 1425.3903 1455.0741 1463.7323 1470.2833 1475.4011 1482.2532 1534.6673 2879.3474 2907.8556 2965.5430 2983.7654 3047.5595 3061.4698 3076.2387 3090.7852 3113.7528 3196.6288 2.4548 1.2664 1.0951 1.7985 2.5000 2.5939 2.2287 4.1732 4.1180 3.3740 1.1458 5.6650 2.3741 1.5060 2.4019 2.0617 1.6890 1.5830 1.4775 1.8580 1.6871 1.7366 2.5080 1.4654 1.7888 1.5070 1.5953 1.2300 1.1562 1.1202 1.0538 1.0489 1.0498 1.0534 6.0291 1.0832 1.0533 1.0676 1.0357 1.0795 1.0950 1.0990 1.1002 1.0992 1.0953 0.0145 0.0259 0.0240 0.0496 0.1046 0.2159 0.2435 0.6743 0.8372 0.9937 0.3828 2.1818 1.0498 0.7246 1.2465 1.1177 1.0695 1.0804 1.0789 1.3769 1.3114 1.4864 2.2673 1.3488 1.6738 1.5712 1.6719 1.3944 1.3840 1.3974 1.3302 1.3360 1.3464 1.3636 8.3662 5.2912 5.2472 5.5320 5.4325 5.9071 6.0470 6.1276 6.1924 6.2791 6.5941 3.2883 2.4307 1.5585 7.3814 1.7601 4.0301 1.4030 10.5704 11.1123 6.1863 29.8520 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