Gaussian 09 GINC-KIMIK2152 CBGUSER 000124554 EM64L-G09RevD.01 26-Aug-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 160.0865 0 1 AuxInfo=1/0/N:12,11,10,9,6,8,7,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:20OO1O1NNC3C3C3CC3C3C3HHHHHHHH/rB:;;s2s3;;;s4s6;s5s6;s1s6;s7;s8;s10s11;s9;s9;s10;s11;s12;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32346.inp" -scrdir="/scratch/" chk=000124554.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000124554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 9 20 4 4 7 8 18 19 7 8 9 10 11 13 14 12 15 12 16 17 1.4201 0.9724 1.2535 1.2535 1.4227 1.4126 1.0126 1.0094 1.3949 1.3948 1.498 1.3949 1.395 1.096 1.0913 1.3948 1.0871 1.395 1.087 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 3 8 8 18 7 7 8 4 4 6 5 5 6 1 1 1 6 6 13 7 7 12 8 8 12 10 10 11 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 20 3 7 7 18 19 19 8 9 9 6 10 10 6 11 11 6 13 14 13 14 14 12 15 15 12 16 16 11 17 17 107.1472 122.244 118.8708 118.8852 118.5281 121.5954 117.8691 120.0122 120.2401 119.7477 121.0553 118.9521 119.9926 120.9104 119.0954 119.9941 109.1486 106.0806 113.7157 109.6314 118.547 98.4827 120.0018 122.2603 117.7379 119.9921 120.7921 119.2158 120.0072 120.0236 119.9692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 20 20 20 2 2 3 3 18 18 19 19 8 8 9 9 7 7 9 9 7 7 7 8 8 8 4 4 6 6 5 5 6 6 7 7 15 15 8 8 16 16 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 13 14 6 10 6 10 6 11 6 11 4 10 4 10 5 11 5 11 1 13 14 1 13 14 12 15 12 15 12 16 12 16 11 17 11 17 10 17 10 17 175.8464 57.7976 -49.3187 -179.9117 0.0049 0.0687 179.9853 -179.8327 0.042 16.6298 -163.4955 179.9237 0.008 -0.1174 179.9669 179.8662 -0.0073 -0.0929 -179.9664 90.0392 -154.165 -42.3048 -90.0018 25.7941 137.6542 -179.912 0.0678 0.0055 179.9853 -179.8827 0.0987 -0.0068 179.9745 -0.0196 -179.9982 179.9997 0.0211 0.0203 179.9988 -179.9614 0.0172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3728 LenP2D= 13330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.90D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00615 0.01112 0.01654 0.01767 0.01934 0.01969 0.02136 0.02155 0.02158 0.02162 0.02218 0.02463 0.04231 0.06967 0.08068 0.09407 0.10609 0.13574 0.15115 0.15603 0.15800 0.16005 0.16103 0.16385 0.21908 0.22649 0.23026 0.24061 0.24971 0.25083 0.28047 0.30127 0.31251 0.33796 0.34748 0.35133 0.35224 0.35273 0.38294 0.39827 0.41636 0.44287 0.45369 0.45546 0.45947 0.46279 0.46552 0.47478 0.52647 0.56555 0.76126 0.81269 0.91456 RFO step: Lambda=-5.43239532D-07. 1 2 3 0.00104482 0.00000226 0.00000000 0.00000221 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D41 2.82082 1.86651 2.44037 2.44715 2.81740 2.62604 1.92193 1.93979 2.68140 2.71920 2.86507 2.67439 2.69552 2.09969 2.07531 2.66180 2.06285 2.65741 2.07203 2.06891 1.91008 2.14584 2.05399 2.08296 2.08714 2.04995 2.08431 2.04237 2.18842 2.04685 2.12758 2.00448 2.15113 2.07846 2.11045 2.09404 1.89875 1.88176 1.92540 1.89049 1.94237 1.92361 2.06713 2.08548 2.13057 2.10736 2.07899 2.09683 2.10347 2.08876 2.09082 -2.70019 1.53641 -0.56495 2.67491 -0.46899 -0.49589 2.64341 -3.12381 -0.00530 0.39003 -2.77464 3.09476 -0.04434 -0.16331 2.98078 -3.12512 0.03933 0.12327 -2.99546 2.27584 -1.96633 0.15091 -0.98250 1.05852 -3.10743 -3.12005 0.01752 0.01921 -3.12641 -3.12922 0.01608 -0.01091 3.13438 0.01184 3.13554 -3.12562 -0.00191 -0.01560 -3.13929 3.12225 -0.00144 0.00024 0.00004 0.00012 0.00004 -0.00006 -0.00008 0.00000 -0.00015 0.00001 -0.00008 0.00001 0.00006 -0.00001 -0.00007 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00013 -0.00009 0.00000 0.00005 -0.00005 0.00003 -0.00017 0.00014 -0.00013 0.00016 -0.00003 0.00009 -0.00009 0.00000 0.00009 -0.00007 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00007 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00090 0.00008 0.00017 -0.00001 -0.00012 -0.00017 -0.00004 -0.00028 0.00003 -0.00006 -0.00027 0.00020 -0.00016 -0.00027 0.00002 0.00002 -0.00008 0.00003 0.00006 -0.00002 -0.00026 -0.00017 0.00020 -0.00001 -0.00006 0.00038 0.00027 0.00018 -0.00019 0.00002 -0.00015 0.00030 -0.00016 -0.00011 0.00018 -0.00007 0.00018 -0.00092 0.00038 0.00032 0.00015 -0.00014 -0.00003 -0.00002 0.00005 0.00006 0.00009 -0.00015 0.00003 0.00016 -0.00019 0.00086 0.00089 0.00140 0.00062 0.00093 0.00106 0.00137 0.00095 0.00121 -0.00078 -0.00052 0.00069 0.00035 0.00076 0.00042 0.00000 -0.00026 -0.00005 -0.00031 0.00044 -0.00037 -0.00025 0.00052 -0.00029 -0.00017 -0.00052 -0.00027 -0.00020 0.00005 -0.00021 0.00000 0.00005 0.00026 -0.00004 -0.00001 -0.00031 -0.00027 0.00011 0.00007 -0.00010 -0.00015 0.00036 0.00001 0.00008 0.00008 -0.00021 -0.00012 0.00001 -0.00015 0.00007 -0.00023 0.00003 0.00000 0.00004 -0.00006 -0.00008 -0.00002 0.00000 -0.00006 -0.00003 0.00000 -0.00031 -0.00009 0.00020 -0.00012 0.00015 0.00029 -0.00025 0.00002 -0.00032 0.00026 -0.00011 0.00011 0.00000 0.00027 -0.00029 0.00000 0.00011 -0.00009 -0.00058 0.00031 0.00022 0.00005 -0.00004 -0.00008 0.00012 0.00001 -0.00003 0.00001 0.00001 0.00006 -0.00007 0.00368 0.00331 0.00365 -0.00102 -0.00056 -0.00166 -0.00120 0.00116 0.00074 0.00065 0.00022 0.00031 -0.00019 -0.00007 -0.00057 -0.00041 0.00001 -0.00002 0.00040 0.00050 0.00062 0.00102 0.00010 0.00022 0.00062 -0.00014 0.00003 0.00032 0.00049 0.00045 0.00027 0.00003 -0.00015 -0.00027 -0.00011 -0.00045 -0.00028 0.00011 -0.00006 0.00028 0.00012 0.00126 0.00009 0.00025 0.00007 -0.00033 -0.00029 -0.00003 -0.00043 0.00010 -0.00029 -0.00024 0.00020 -0.00012 -0.00033 -0.00006 0.00000 -0.00008 -0.00003 0.00004 -0.00003 -0.00057 -0.00026 0.00039 -0.00014 0.00009 0.00067 0.00002 0.00020 -0.00051 0.00028 -0.00026 0.00042 -0.00016 0.00016 -0.00010 -0.00006 0.00029 -0.00101 -0.00021 0.00062 0.00037 -0.00010 -0.00007 -0.00010 0.00018 0.00007 0.00006 -0.00014 0.00004 0.00023 -0.00026 0.00454 0.00420 0.00506 -0.00040 0.00037 -0.00060 0.00017 0.00212 0.00195 -0.00014 -0.00030 0.00100 0.00016 0.00069 -0.00015 -0.00042 -0.00025 -0.00008 0.00009 0.00094 0.00025 0.00077 0.00062 -0.00007 0.00045 -0.00066 -0.00024 0.00012 0.00054 0.00024 0.00028 0.00008 0.00011 -0.00032 -0.00011 -0.00075 -0.00055 0.00022 0.00001 0.00018 -0.00003 2.82208 1.86659 2.44062 2.44723 2.81707 2.62575 1.92190 1.93936 2.68150 2.71890 2.86484 2.67459 2.69540 2.09936 2.07525 2.66180 2.06276 2.65738 2.07207 2.06888 1.90951 2.14558 2.05438 2.08282 2.08722 2.05062 2.08433 2.04256 2.18791 2.04713 2.12732 2.00489 2.15097 2.07862 2.11035 2.09398 1.89904 1.88075 1.92519 1.89111 1.94274 1.92352 2.06706 2.08538 2.13074 2.10743 2.07905 2.09669 2.10351 2.08898 2.09056 -2.69565 1.54061 -0.55989 2.67451 -0.46861 -0.49649 2.64358 -3.12169 -0.00335 0.38990 -2.77494 3.09576 -0.04417 -0.16262 2.98062 -3.12554 0.03908 0.12320 -2.99537 2.27678 -1.96608 0.15168 -0.98188 1.05845 -3.10698 -3.12071 0.01728 0.01933 -3.12586 -3.12898 0.01635 -0.01083 3.13450 0.01152 3.13543 -3.12637 -0.00246 -0.01539 -3.13928 3.12243 -0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000056 0.004583 0.001045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.306025e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 9 20 4 4 7 8 18 19 7 8 9 10 11 13 14 12 15 12 16 17 1.4927 0.9877 1.2914 1.295 1.4909 1.3896 1.017 1.0265 1.4189 1.4389 1.5161 1.4152 1.4264 1.1111 1.0982 1.4086 1.0916 1.4062 1.0965 1.0948 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 2 2 3 8 8 18 7 7 8 4 4 6 5 5 6 1 1 1 6 6 13 7 7 12 8 8 12 10 10 11 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 20 3 7 7 18 19 19 8 9 9 6 10 10 6 11 11 6 13 14 13 14 14 12 15 15 12 16 16 11 17 17 109.4396 122.9478 117.6849 119.3448 119.584 117.4535 119.422 117.019 125.3872 117.2761 121.9011 114.8482 123.2506 119.0869 120.9201 119.9798 108.7903 107.8168 110.3171 108.317 111.2899 110.2149 118.4379 119.4892 122.0724 120.7429 119.1173 120.1394 120.5201 119.6771 119.795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 20 20 20 2 2 3 3 18 18 19 19 8 8 9 9 7 7 9 9 7 7 7 8 8 8 4 4 6 6 5 5 6 6 7 7 15 15 8 8 16 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 13 14 6 10 6 10 6 11 6 11 4 10 4 10 5 11 5 11 1 13 14 1 13 14 12 15 12 15 12 16 12 16 11 17 11 17 10 17 10 -154.7093 88.03 -32.3692 153.2608 -26.8709 -28.4123 151.456 -178.9811 -0.3036 22.3472 -158.9753 177.3169 -2.5402 -9.357 170.7859 -179.0563 2.2535 7.0631 -171.6271 130.3961 -112.6621 8.6464 -56.2933 60.6485 -178.0429 -178.7655 1.0036 1.1008 -179.13 -179.2909 0.9211 -0.6251 179.5868 0.6782 179.6535 -179.0847 -0.1094 -0.8941 -179.8681 178.8918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:12,11,10,9,6,8,7,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:20OO1O1NNC3C3C3CC3C3C3HHHHHHHH/rB:;;s2s3;;;s4s6;s5s6;s1s6;s7;s8;s10s11;s9;s9;s10;s11;s12;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.601291 0.000000 2.891965 2.195243 0.000000 3.427356 1.253468 1.253518 0.000000 3.409756 5.993384 5.052322 4.895353 0.000000 2.378279 3.578396 2.749496 2.453007 2.442384 0.000000 3.219239 2.305900 2.306112 1.422657 3.714553 1.394927 0.000000 3.212485 4.721982 4.142975 3.725202 1.412604 1.394811 2.416132 0.000000 1.420052 4.137662 2.470998 2.884256 2.865127 1.498028 2.508923 2.502617 0.000000 4.442407 2.705901 3.561197 2.427118 4.202362 2.415958 1.394884 2.789876 3.790097 0.000000 4.437598 4.929690 4.952640 4.212394 2.420298 2.415957 2.789896 1.394980 3.786006 2.416105 0.000000 4.939439 4.100313 4.720785 3.708057 3.700035 2.789605 2.415916 2.416119 4.287625 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13231 0.85949 0.94589 0.90154 1.35096 1.02486 1.08433 0.50470 0.24931 0.35838 1.13266 0.85889 0.98463 0.91980 1.16421 1.11454 1.04465 0.32607 0.29341 0.36155 1.13265 0.85889 0.98364 0.92385 1.35168 0.94127 1.03849 0.42848 0.16870 0.36477 1.15952 0.83050 0.89726 0.58806 1.02626 0.96298 0.98337 0.17303 0.05021 0.29924 1.15903 0.83139 0.81099 0.76729 0.95754 0.97014 1.22477 0.20236 0.21022 0.56800 1.17421 0.81391 0.75164 0.35572 0.91660 0.91410 0.81776 -0.06488 -0.12322 0.19876 1.17426 0.81384 0.76646 0.33320 0.80931 0.96355 0.85444 -0.03567 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AuxInfo=1/0/N:12,11,10,9,6,8,7,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:20OO1O1NNC3C3C3CC3C3C3HHHHHHHH/rB:;;s2s3;;;s4s6;s5s6;s1s6;s7;s8;s10s11;s9;s9;s10;s11;s12;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.475466 0.000000 3.774150 2.272383 0.000000 4.203759 1.291390 1.294978 0.000000 2.712493 6.037824 5.252952 4.979737 0.000000 2.446385 3.645418 2.932762 2.544026 2.438400 0.000000 3.660440 2.383179 2.406676 1.490905 3.708759 1.418936 0.000000 2.946709 4.797744 4.335168 3.830040 1.389641 1.438937 2.437007 0.000000 1.492715 4.280411 2.901431 3.091687 2.816866 1.516132 2.608383 2.523642 0.000000 4.850760 2.747607 3.587470 2.449276 4.240449 2.493664 1.415228 2.850817 3.906309 0.000000 4.326755 4.980557 5.080273 4.284802 2.450062 2.481215 2.796884 1.426406 3.839218 2.444055 0.000000 5.103678 4.142110 4.782674 3.751354 3.733518 2.864567 2.426007 2.462294 4.371388 1.408566 1.406239 0.000000 2.116064 4.848501 3.751777 3.805817 2.813695 2.142912 3.257488 2.792887 1.111110 4.431837 4.092834 4.749594 0.000000 2.138373 3.798833 2.123191 2.648433 3.902765 2.171131 2.744743 3.453355 1.098206 4.153828 4.646070 4.918116 1.812154 0.000000 5.772759 2.403044 3.828101 2.610411 5.331629 3.467255 2.171509 3.942018 4.774412 1.091611 3.444800 2.192848 5.322272 4.833681 0.000000 5.001502 6.049540 6.156345 5.380910 2.684301 3.469275 3.893295 2.181510 4.700620 3.436927 1.096473 2.174432 4.839801 5.598228 4.354625 0.000000 6.168321 4.795202 5.717274 4.618616 4.616371 3.959380 3.421880 3.451728 5.465054 2.170193 2.169369 1.094820 5.809377 5.997606 2.530395 2.500798 0.000000 3.625713 6.874200 6.222405 5.874611 1.017043 3.361866 4.521654 2.088299 3.830818 4.823634 2.646540 4.044795 3.742953 4.918914 5.904749 2.444723 4.754343 0.000000 1.922979 6.245421 5.094072 5.078084 1.026493 2.618788 4.010093 2.073658 2.461061 4.802347 3.338620 4.518417 2.512520 3.520558 5.872140 3.665519 5.469616 1.764583 0.000000 0.987712 5.876341 3.931929 4.617314 3.646200 3.268072 4.351704 3.919144 2.045766 5.633295 5.299677 6.013144 2.567189 2.271545 6.484348 5.989118 7.087368 4.525055 2.772755 0.000000 1.2640489 0.8651395 0.5312264 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3714 LenP2D= 13225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.25D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -605.523625282080 -605.557418525619 -0.033793243539 -605.524156498327 0.033262027292 -605.023876183201 0.500280315126 -605.844323011130 -0.820446827928 -605.838983321496 0.005339689633 -605.801236165962 0.037747155534 -605.855839188480 -0.054603022518 -605.857943323414 -0.002104134934 -605.858043335238 -0.000100011824 -605.858051359698 -0.000008024460 -605.858052237875 -0.000000878177 -605.857971244752 0.000080993123 -605.857971237544 0.000000007208 -605.857971360028 -0.000000122484 -605.857971336535 0.000000023493 -605.857971436676 -0.000000100141 -605.857971437867 -0.000000001191 -605.857971437976 -0.000000000109 -605.857971437984 -0.000000000008 -605.857971437975 0.000000000009 -605.857971438 21 6.040986460045e+02 -2.837903375600e+03 9.181723634742e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760720. IVT= 76526 IEndB= 76526 NGot= 2818572288 MDV= 2775097177 LenX= 2775097177 LenY= 2775078240 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47140236e+00 -4.85149455e-01 4.58222536e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005836893 -0.000971586 -0.033679473 -0.031494265 0.042760653 -0.005115565 -0.025653798 -0.041697672 0.003203852 0.001636200 0.000619424 -0.001123513 -0.007004960 0.013814592 -0.000911414 -0.026975497 -0.025497127 0.011152821 0.029399090 0.015830707 -0.003694717 0.030788442 -0.026419921 0.001170750 0.029643182 -0.016464873 0.032952092 -0.009272936 0.023407297 -0.003271260 0.008182758 0.018281279 -0.001434070 0.003909483 0.000391231 0.001030839 0.019415890 0.000947821 0.007941689 -0.011509969 0.012192587 -0.001757393 -0.007214398 -0.001762254 -0.000100109 0.006495868 -0.000339242 -0.000505693 0.001085258 0.005282408 -0.000876294 0.003247413 0.000295722 -0.000521569 -0.001954546 -0.004115319 -0.000874471 -0.006886323 -0.016555725 -0.003586500 0.042760653 0.016054883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -605.891452878482 -605.891505244539 -0.000052366058 -605.891498548370 0.000006696169 -605.891505990248 -0.000007441878 -605.891506115670 -0.000000125422 -605.891506213801 -0.000000098132 -605.891506218591 -0.000000004790 -605.891506218650 -0.000000000058 -605.891506218661 -0.000000000011 -605.891506218680 -0.000000000020 -605.891506219 10 6.031673756109e+02 -2.802832500629e+03 9.012333645531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760720. IVT= 76526 IEndB= 76526 NGot= 2818572288 MDV= 2775097177 LenX= 2775097177 LenY= 2775078240 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796428 -18.796419 -18.780752 -14.206692 -14.010817 -9.971446 -9.968971 -9.961446 -9.936770 -9.924700 -9.922128 -9.918989 -1.104776 -0.948316 -0.942523 -0.854158 -0.796273 -0.729266 -0.704258 -0.647186 -0.617503 -0.557084 -0.547140 -0.497264 -0.492155 -0.462891 -0.456863 -0.447213 -0.439893 -0.435861 -0.416683 -0.399065 -0.391808 -0.351189 -0.344740 -0.339633 -0.302212 -0.290732 -0.264657 -0.251912 -0.250912 -0.239234 -0.229119 -0.189957 -0.132057 -0.052478 -0.033532 0.023621 0.054645 0.071723 0.080290 0.096428 0.109431 0.129751 0.138262 0.148080 0.153964 0.160994 0.172659 0.181296 0.199463 0.205135 0.218594 0.245457 0.259591 0.273222 0.283532 0.286231 0.308217 0.327540 0.332171 0.335441 0.355242 0.359950 0.364764 0.373787 0.381980 0.390286 0.409809 0.413057 0.423016 0.432350 0.490494 0.491771 0.505914 0.537382 0.547652 0.551080 0.577350 0.590780 0.605124 0.620265 0.631378 0.652921 0.661934 0.675678 0.715524 0.735330 0.766406 0.780055 0.801311 0.820689 0.854090 0.874402 0.890871 0.918018 0.939612 0.975876 0.988906 1.011582 1.030988 1.088149 1.108858 1.140429 1.171443 1.196903 1.238252 1.273757 1.344426 1.416032 1.448939 1.541131 1.634706 1.719579 22.262777 22.532927 22.574062 22.589804 22.638638 22.686581 22.765846 31.339738 31.497877 41.450514 41.457878 41.543872 29.116023 29.117628 29.119342 22.047173 22.046312 15.954379 15.956590 15.958575 15.954365 15.955666 15.954828 15.954242 2.495647 2.809687 2.546228 1.832169 1.703041 1.740088 1.784001 1.814980 1.757336 1.627217 1.706973 1.469676 2.131608 1.591121 1.717408 1.510092 2.260342 1.670369 1.332096 1.463028 1.489599 1.219718 1.430008 1.518559 2.052964 1.331416 2.449952 2.235249 1.704060 2.047632 2.479998 1.526303 2.533874 1.630158 1.726379 1.521701 2.592800 1.476069 1.749496 2.263114 1.570792 1.314830 1.472694 2.059257 1.484968 1.440454 1.786975 1.815291 1.852407 1.729231 1.993721 1.764227 1.445941 1.490690 1.676580 1.288286 1.635073 1.536604 1.969430 1.940448 1.615591 2.254417 2.181007 1.629845 2.268985 1.787272 1.689967 1.755336 1.904031 2.297914 1.980477 2.320293 1.996732 2.321464 2.300193 2.148197 2.199878 2.190871 3.209456 1.928618 2.495897 2.562759 2.522141 2.861079 2.479028 2.336439 2.378582 2.602262 2.699165 2.316961 3.189246 2.588304 2.779946 2.911216 2.826982 3.090122 2.851350 2.684957 2.880428 2.793675 2.710438 2.736995 2.908446 2.820899 2.769167 3.200124 3.678503 3.269553 3.480338 4.883102 4.581794 5.292784 57.412789 57.405765 57.404615 57.401584 57.394792 57.397445 57.383160 80.066879 80.071449 105.853026 105.851459 105.839732 6.031673756109D+02 PT2074.900S 2017-08-26T23:48:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C H H H H H H H H -0.411761 -0.200416 -0.192416 0.029569 -0.701741 0.245409 0.242554 0.378338 -0.556335 -0.411847 -0.431082 -0.173791 0.173267 0.271906 0.283815 0.233501 0.239047 0.306296 0.326451 0.349238 0.00000 -9.97145 -9.96897 -9.96145 -9.93677 -9.92470 -9.92213 -9.91899 -1.10478 -0.94832 -0.94252 -0.85416 -0.79627 -0.72927 -0.70426 -0.64719 -0.61750 -0.55708 -0.54714 -0.49726 -0.49216 -0.46289 -0.45686 -0.44721 -0.43989 -0.43586 -0.41668 -0.39907 -0.39181 -0.35119 -0.34474 -0.33963 -0.30221 -0.29073 -0.26466 -0.25191 -0.25091 -0.23923 -0.22912 -0.18996 -0.13206 -0.05248 -0.03353 0.02362 0.05464 0.07172 0.08029 0.09643 0.10943 0.12975 0.13826 0.14808 0.15396 0.16099 0.17266 0.18130 0.19946 0.20514 0.21859 0.24546 0.25959 0.27322 0.28353 0.28623 0.30822 0.32754 0.33217 0.33544 0.35524 0.35995 0.36476 0.37379 0.38198 0.39029 0.40981 0.41306 0.42302 0.43235 0.49049 0.49177 0.50591 0.53738 0.54765 0.55108 0.57735 0.59078 0.60512 0.62027 0.63138 0.65292 0.66193 0.67568 0.71552 0.73533 0.76641 0.78006 0.80131 0.82069 0.85409 0.87440 0.89087 0.91802 0.93961 0.97588 0.98891 1.01158 1.03099 1.08815 1.10886 1.14043 1.17144 1.19690 1.23825 1.27376 1.34443 1.41603 1.44894 1.54113 1.63471 1.71958 22.26278 22.53293 22.57406 22.58980 22.63864 22.68658 22.76585 31.33974 31.49788 41.45051 41.45788 41.54387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79643 -18.79642 -18.78075 -14.20669 -14.01082 -9.97145 -9.96897 -9.96145 -9.93677 -9.92470 -9.92213 -9.91899 -1.10478 -0.94832 -0.94252 -0.85416 -0.79627 -0.72927 -0.70426 -0.64719 -0.61750 -0.55708 -0.54714 -0.49726 -0.49216 -0.46289 -0.45686 -0.44721 -0.43989 -0.43586 -0.41668 -0.39907 -0.39181 -0.35119 -0.34474 -0.33963 -0.30221 -0.29073 -0.26466 -0.25191 -0.25091 -0.23923 -0.22912 -0.18996 -0.13206 -0.05248 -0.03353 0.02362 0.05464 0.07172 0.08029 0.09643 0.10943 0.12975 0.13826 0.14808 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0.01132 0.00506 -0.00455 -0.00593 -0.00874 0.01987 -0.03547 0.00045 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13234 0.85956 0.93978 0.91895 1.20162 1.03492 1.20241 0.46440 0.28873 0.45297 1.13276 0.85883 0.99149 0.93148 1.21267 1.04744 1.02481 0.36455 0.28631 0.34793 1.13275 0.85885 0.98892 0.93395 1.30792 0.94580 1.03579 0.42388 0.23131 0.35969 1.15969 0.83047 0.89380 0.66348 1.00449 0.94224 0.95373 0.17768 0.09465 0.27781 1.15906 0.83133 0.81476 0.77465 0.96214 0.99145 1.19568 0.18111 0.23147 0.54471 1.17429 0.81398 0.74908 0.39184 0.89419 0.89611 0.81966 -0.04971 -0.12731 0.21376 1.17440 0.81384 0.76171 0.42792 0.76385 0.95397 0.84816 -0.05737 -0.14237 0.22520 1.17443 0.81398 0.76777 0.34956 0.88757 0.89465 0.77638 -0.13087 -0.07980 0.17806 1.17436 0.81415 0.73591 0.70602 0.95703 0.80934 0.83388 0.22717 0.10292 0.13327 1.17433 0.81410 0.75061 0.55627 0.93991 0.90733 0.78198 0.11531 0.11999 0.23851 1.17435 0.81412 0.74977 0.53902 0.93490 0.90009 0.78882 0.17452 0.07921 0.25716 1.17441 0.81415 0.75647 0.52466 0.91445 0.94085 0.75266 -0.04136 0.10712 0.23827 0.51083 0.26842 0.51085 0.22489 0.50792 0.21468 0.51408 0.26000 0.51473 0.25125 0.49710 0.20348 0.47273 0.15589 0.48392 0.14913 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C H H H H H H H H -0.495663 -0.198273 -0.218869 0.001973 -0.686356 0.224108 0.230704 0.368265 -0.494050 -0.398337 -0.411937 -0.181668 0.220741 0.264260 0.277403 0.225924 0.234025 0.299420 0.371376 0.366955 0.00000 2.00472509e+00 -6.01967875e-01 1.56374077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0955 -1.5300 0.3975 5.3351 -71.5457 -55.7587 -73.0522 3.1883 -0.1616 -3.6699 -4.7602 11.0269 -6.2667 3.1883 -0.1616 -3.6699 74.6837 -25.4115 -2.5932 -0.3893 -3.7146 -8.8163 -12.6209 -0.9152 -6.7776 3.9110 -1280.1097 -811.5314 -115.4671 52.9059 20.9013 91.6600 6.5588 26.5068 -2.6757 -398.6156 -257.6999 -208.9127 -12.4008 11.2477 20.8348 0 -605.8915062 4.057E-9 8.189E-5 -3.5390681,8.198197,-4.659129,2.370454,-0.1201659,-2.7284783 C01 [X(C7H8N2O3)] 2.0047251 -0.6019679 0.1563741 @ 0.000169574 -0.000186519 -0.000091994 -0.000121257 0.000053258 0.000011541 0.000010354 -0.000050680 -0.000011844 0.000173325 -0.000021193 0.000049779 -0.000121173 -0.000011522 -0.000040882 0.000190861 0.000017423 -0.000004447 -0.000172283 -0.000043179 -0.000054741 -0.000093572 -0.000082026 0.000015423 -0.000169770 0.000267792 0.000147579 0.000048288 0.000075787 -0.000013538 0.000016409 -0.000009728 0.000011690 0.000006466 -0.000007426 -0.000003240 -0.000024639 -0.000030685 -0.000077721 0.000003443 -0.000038900 0.000026745 0.000010339 -0.000024881 0.000019583 0.000004666 0.000005550 0.000010151 0.000020011 -0.000010077 0.000007387 0.000009900 -0.000021910 0.000022505 0.000096720 0.000123140 0.000014012 -0.000057662 -0.000004224 -0.000037990 160.0865 AuxInfo=1/0/N:12,11,10,9,6,8,7,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:20OO1O1NNC3C3C3CC3C3C3HHHHHHHH/rB:;;s2s3;;;s4s6;s5s6;s1s6;s7;s8;s10s11;s9;s9;s10;s11;s12;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000124554 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:12,11,10,9,6,8,7,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:20OO1O1NNC3C3C3CC3C3C3HHHHHHHH/rB:;;s2s3;;;s4s6;s5s6;s1s6;s7;s8;s10s11;s9;s9;s10;s11;s12;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8088.inp" -scrdir="/scratch/" chk=000124554-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000124554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000251 0.000095 0.181155 0.038050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.565026e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 692.5402572246 136 320 136 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:12,11,10,9,6,8,7,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:20OO1O1NNC3C3C3CC3C3C3HHHHHHHH/rB:;;s2s3;;;s4s6;s5s6;s1s6;s7;s8;s10s11;s9;s9;s10;s11;s12;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.475466 0.000000 3.774150 2.272382 0.000000 4.203758 1.291390 1.294977 0.000000 2.712493 6.037824 5.252953 4.979737 0.000000 2.446384 3.645418 2.932762 2.544026 2.438401 0.000000 3.660440 2.383179 2.406676 1.490905 3.708760 1.418936 0.000000 2.946709 4.797744 4.335169 3.830040 1.389641 1.438937 2.437007 0.000000 1.492715 4.280411 2.901431 3.091686 2.816866 1.516132 2.608384 2.523643 0.000000 4.850760 2.747607 3.587469 2.449276 4.240449 2.493664 1.415228 2.850817 3.906309 0.000000 4.326755 4.980557 5.080274 4.284802 2.450063 2.481216 2.796884 1.426406 3.839218 2.444055 0.000000 5.103678 4.142111 4.782674 3.751354 3.733518 2.864567 2.426007 2.462294 4.371389 1.408566 1.406239 0.000000 2.116063 4.848501 3.751777 3.805817 2.813694 2.142912 3.257488 2.792887 1.111110 4.431837 4.092834 4.749594 0.000000 2.138373 3.798833 2.123192 2.648433 3.902764 2.171131 2.744743 3.453355 1.098206 4.153828 4.646070 4.918116 1.812154 0.000000 5.772759 2.403044 3.828101 2.610411 5.331629 3.467255 2.171508 3.942018 4.774412 1.091611 3.444800 2.192848 5.322271 4.833681 0.000000 5.001501 6.049540 6.156344 5.380909 2.684301 3.469275 3.893294 2.181509 4.700619 3.436926 1.096472 2.174432 4.839800 5.598227 4.354624 0.000000 6.168320 4.795202 5.717274 4.618616 4.616371 3.959379 3.421879 3.451728 5.465054 2.170193 2.169369 1.094819 5.809376 5.997606 2.530395 2.500798 0.000000 3.625712 6.874200 6.222405 5.874610 1.017042 3.361866 4.521653 2.088298 3.830817 4.823633 2.646541 4.044795 3.742952 4.918913 5.904748 2.444723 4.754342 0.000000 1.922979 6.245421 5.094072 5.078084 1.026493 2.618788 4.010093 2.073659 2.461061 4.802347 3.338620 4.518417 2.512520 3.520558 5.872139 3.665519 5.469615 1.764583 0.000000 0.987713 5.876341 3.931929 4.617313 3.646200 3.268072 4.351704 3.919144 2.045765 5.633295 5.299677 6.013144 2.567188 2.271545 6.484347 5.989117 7.087367 4.525054 2.772755 0.000000 C7H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:12,11,10,9,6,8,7,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:20OO1O1NNC3C3C3CC3C3C3HHHHHHHH/rB:;;s2s3;;;s4s6;s5s6;s1s6;s7;s8;s10s11;s9;s9;s10;s11;s12;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.2640489 0.8651394 0.5312264 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= 3916 NPrTT= 20376 LenC2= 3714 LenP2D= 13225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.25D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -605.548574608514 -605.608592200003 -0.060017591489 -605.401234698540 0.207357501463 -604.866067500124 0.535167198416 -605.874188380440 -1.008120880316 -605.862625828600 0.011562551840 -605.876403251200 -0.013777422600 -605.890789588208 -0.014386337008 -605.891321053577 -0.000531465369 -605.891534998006 -0.000213944429 -605.891544734028 -0.000009736022 -605.891546813824 -0.000002079796 -605.891505742030 0.000041071794 -605.891503960660 0.000001781370 -605.891505872344 -0.000001911684 -605.891505690821 0.000000181523 -605.891506225767 -0.000000534946 -605.891506250510 -0.000000024743 -605.891506250952 -0.000000000442 -605.891506251053 -0.000000000101 -605.891506251056 -0.000000000003 -605.891506251 21 6.031673442475e+02 -2.802832508963e+03 9.012334012402e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760400. IVT= 76206 IEndB= 76206 NGot= 2818572288 MDV= 2775097497 LenX= 2775097497 LenY= 2775078560 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690267. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 4.99D+02 1.37D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 1.91D+02 3.72D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 9.87D-01 1.31D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 7.02D-04 3.28D-03. 47 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 1.59D-07 3.52D-05. 6 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 1.09D-11 3.58D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 2.32D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 295 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.419 1.194 130.540 -0.264 -1.034 49.817 309.091 -12.148 310.392 -10.235 12.290 84.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT475.600S 2017-08-26T23:50:05.000+02:00 -18.79643 -18.79642 -18.78075 -14.20669 -14.01081 -9.97144 -9.96897 -9.96145 -9.93676 -9.92470 -9.92213 -9.91899 -1.10478 -0.94832 -0.94252 -0.85415 -0.79627 -0.72927 -0.70426 -0.64719 -0.61750 -0.55708 -0.54714 -0.49726 -0.49216 -0.46289 -0.45686 -0.44721 -0.43989 -0.43586 -0.41668 -0.39907 -0.39181 -0.35119 -0.34474 -0.33963 -0.30221 -0.29073 -0.26466 -0.25191 -0.25091 -0.23923 -0.22912 -0.18995 -0.13206 -0.05248 -0.03352 0.02362 0.05464 0.07172 0.08029 0.09642 0.10942 0.12975 0.13826 0.14808 0.15396 0.16101 0.17266 0.18129 0.19946 0.20515 0.21860 0.24544 0.25955 0.27324 0.28349 0.28629 0.30822 0.32754 0.33219 0.33545 0.35523 0.35995 0.36477 0.37378 0.38198 0.39019 0.40984 0.41309 0.42304 0.43237 0.49050 0.49177 0.50591 0.53739 0.54766 0.55106 0.57736 0.59078 0.60512 0.62023 0.63138 0.65292 0.66198 0.67567 0.71555 0.73532 0.76640 0.78005 0.80130 0.82070 0.85409 0.87440 0.89087 0.91801 0.93960 0.97588 0.98892 1.01158 1.03100 1.08821 1.10885 1.14041 1.17146 1.19689 1.23825 1.27376 1.34440 1.41600 1.44896 1.54113 1.63470 1.71957 22.26278 22.53293 22.57406 22.58980 22.63864 22.68658 22.76585 31.33973 31.49788 41.45051 41.45788 41.54387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C H H H H H H H H -0.495654 -0.198268 -0.218885 0.001932 -0.686386 0.223850 0.230813 0.368341 -0.494046 -0.398266 -0.411823 -0.181713 0.220759 0.264257 0.277397 0.225901 0.234056 0.299416 0.371374 0.366945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.128709 -0.198268 -0.218885 0.001932 -0.015595 0.223850 0.230813 0.368341 -0.009030 -0.120869 -0.185922 0.052343 0.00000 2.07309135e+00 2.16585627e-01 2.46732331e-01 1.38418609e+02 1.19387164e+00 1.30540343e+02 -2.64281907e-01 -1.03449202e+00 4.98167053e+01 -6.0195 -0.0010 -0.0007 -0.0006 5.7074 9.3464 55.0217 68.3662 92.1179 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 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