Gaussian 09 GINC-KIMIK2024 CBGUSER 000079848 EM64L-G09RevD.01 12-Jun-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 156.09779999999995 0 1 AuxInfo=1/0/N:12,10,8,9,6,5,7,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;;s5;s1s6;s5;s7;s8s9;s2s3s5;s1;s6;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17278.inp" -scrdir="/scratch/" chk=000079848.chk nprocshared=4 mem=7GB #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 000079848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 12 12 12 7 12 11 4 11 17 21 22 6 8 11 7 13 9 10 14 10 15 16 18 19 20 1.361 1.4268 1.2446 1.3817 1.3971 1.0147 1.0191 1.0192 1.3949 1.3949 1.4544 1.395 1.0874 1.395 1.3948 1.086 1.3948 1.0846 1.0863 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 4 4 11 3 3 21 6 6 8 5 5 7 1 1 6 5 5 10 7 7 10 8 8 9 2 2 3 1 1 1 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 11 17 17 21 22 22 8 11 11 7 13 13 6 9 9 10 14 14 10 15 15 9 16 16 3 5 5 18 19 20 19 20 20 117.0721 119.9385 116.7659 123.1853 106.8493 106.8233 106.0277 119.9992 120.0028 119.998 119.9966 120.8279 119.175 120.0111 119.9939 119.9949 120.0071 122.3561 117.6128 120.005 123.8391 116.1558 119.9972 119.9762 120.0253 122.7675 120.4122 116.8138 111.5569 111.5585 107.1668 112.279 106.9602 106.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 7 11 11 17 17 4 4 17 17 8 8 11 11 6 6 11 11 6 6 8 8 5 5 13 13 1 1 6 6 5 5 14 14 7 7 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 12 12 12 4 4 4 4 11 11 11 11 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 6 9 18 19 20 21 22 21 22 2 5 2 5 7 13 7 13 10 14 10 14 2 3 2 3 1 9 1 9 10 15 10 15 9 16 9 16 8 16 8 16 179.9353 -0.0041 63.2255 -63.2426 179.9891 121.4277 -125.4336 -54.8737 58.265 -0.0043 -179.0837 176.0495 -3.0299 -0.0043 179.735 179.9847 -0.276 0.0039 178.1752 -179.9851 -1.8138 -26.1053 152.9971 153.8837 -27.0139 -179.9436 -0.0043 0.3128 -179.7479 179.9527 0.0423 0.0133 -179.897 0.0052 179.5799 -178.2515 1.3232 -0.0138 -179.5883 179.9033 0.3288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 3960 LenP2D= 13838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.33D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.01337 0.01516 0.01662 0.01787 0.01953 0.02153 0.02156 0.02157 0.02157 0.02160 0.02161 0.02166 0.02185 0.02213 0.04005 0.04812 0.10062 0.10710 0.13525 0.15345 0.15957 0.15999 0.16005 0.16016 0.16103 0.16169 0.16588 0.17250 0.21816 0.22056 0.23400 0.23579 0.23750 0.24969 0.25159 0.25866 0.33683 0.34210 0.34235 0.34524 0.35119 0.35241 0.35320 0.36105 0.37722 0.40611 0.42496 0.42768 0.44219 0.44497 0.45257 0.46050 0.46334 0.46508 0.46737 0.47253 0.52766 0.56422 0.84449 RFO step: Lambda=-1.21570291D-07. 1 2 0.00100983 0.00000080 0.00000070 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.64790 2.76861 2.40028 2.68795 2.63508 1.92749 1.94916 1.94733 2.66509 2.68986 2.84789 2.67356 2.06706 2.68043 2.66238 2.06992 2.67234 2.06720 2.07034 2.09301 2.09285 2.07787 2.05430 2.13171 2.01030 2.12614 1.91595 1.91957 1.91440 2.09285 2.04425 2.14591 2.09726 2.08997 2.09593 2.01097 2.17292 2.09930 2.08517 2.11215 2.08477 2.07891 2.11606 2.08817 2.11270 2.09070 2.07973 2.11173 2.14907 2.02223 1.94387 1.94314 1.83326 1.91353 1.91404 1.91445 3.12840 -0.01225 1.07580 -1.06579 -3.13664 0.87306 -1.23488 -2.08614 2.08910 -0.00087 -3.12381 2.94633 -0.17661 0.01961 -3.11334 -3.14146 0.00877 -0.01547 3.07531 -3.13640 -0.04562 -0.37486 2.74764 2.74661 -0.41407 3.13456 -0.00794 -0.01570 3.12499 3.13282 0.00209 -0.00778 -3.13851 -0.00036 3.13012 -3.09195 0.03854 0.01193 -3.11862 -3.14035 0.01228 0.00000 0.00002 0.00001 -0.00015 0.00010 0.00001 0.00005 0.00004 0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00001 0.00000 0.00004 0.00005 -0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00006 0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00021 -0.00005 -0.00042 0.00022 0.00005 0.00019 0.00016 0.00009 -0.00002 0.00000 -0.00005 0.00000 0.00003 0.00011 0.00001 0.00004 0.00001 -0.00001 -0.00007 -0.00007 0.00005 0.00000 0.00009 0.00016 -0.00030 0.00021 0.00019 -0.00034 -0.00006 -0.00007 0.00013 0.00006 -0.00010 0.00004 -0.00001 0.00003 -0.00002 0.00005 0.00019 -0.00023 0.00002 0.00021 -0.00023 -0.00005 0.00000 0.00005 -0.00018 0.00004 0.00014 -0.00011 -0.00007 -0.00013 0.00035 -0.00003 -0.00003 0.00027 0.00032 -0.00005 -0.00036 -0.00022 -0.00009 0.00007 0.00024 0.00040 0.00054 0.00044 0.00024 0.00014 -0.00013 -0.00028 0.00003 -0.00012 0.00010 0.00024 -0.00006 0.00008 0.00134 0.00144 0.00150 0.00160 0.00013 0.00008 0.00028 0.00023 -0.00005 -0.00009 0.00000 -0.00003 -0.00002 0.00008 -0.00017 -0.00007 -0.00003 -0.00013 0.00001 -0.00009 -0.00007 -0.00001 0.00003 -0.00009 0.00006 -0.00003 -0.00005 -0.00005 -0.00002 0.00001 -0.00010 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00010 -0.00004 0.00011 0.00019 0.00023 0.00008 -0.00005 -0.00006 0.00011 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00008 -0.00009 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00009 -0.00005 0.00013 0.00004 -0.00002 0.00004 0.00000 -0.00002 -0.00003 0.00019 0.00011 -0.00001 -0.00001 0.00001 0.00022 -0.00015 0.00036 -0.00001 -0.00019 0.00009 -0.00035 -0.00007 0.00015 0.00011 -0.00006 -0.00011 -0.00025 -0.00025 -0.00002 -0.00002 0.00065 0.00036 0.00042 0.00014 -0.00008 0.00000 -0.00003 0.00004 0.00004 0.00012 -0.00005 0.00003 0.00020 0.00001 0.00020 0.00001 -0.00005 0.00014 -0.00013 0.00006 0.00005 0.00020 -0.00002 -0.00051 0.00028 0.00001 0.00013 0.00011 0.00007 -0.00001 -0.00010 -0.00006 0.00001 0.00002 0.00010 0.00000 0.00002 0.00001 -0.00002 -0.00007 -0.00007 0.00005 0.00001 -0.00001 0.00012 -0.00019 0.00040 0.00042 -0.00026 -0.00011 -0.00013 0.00024 0.00011 -0.00013 0.00002 0.00001 0.00003 -0.00004 0.00005 0.00028 -0.00032 0.00001 0.00022 -0.00023 -0.00003 -0.00002 0.00005 -0.00027 -0.00001 0.00027 -0.00008 -0.00009 -0.00009 0.00035 -0.00005 -0.00006 0.00046 0.00044 -0.00005 -0.00038 -0.00020 0.00013 -0.00007 0.00060 0.00039 0.00035 0.00053 -0.00011 0.00007 0.00002 -0.00017 -0.00003 -0.00023 -0.00015 -0.00001 -0.00008 0.00006 0.00199 0.00180 0.00193 0.00174 0.00005 0.00007 0.00024 0.00027 -0.00002 0.00003 -0.00004 0.00000 0.00018 0.00009 0.00002 -0.00006 -0.00008 0.00000 -0.00012 -0.00003 2.64794 2.76881 2.40026 2.68744 2.63535 1.92750 1.94929 1.94743 2.66517 2.68984 2.84779 2.67350 2.06707 2.68046 2.66248 2.06992 2.67236 2.06721 2.07033 2.09295 2.09278 2.07792 2.05431 2.13170 2.01042 2.12596 1.91635 1.91999 1.91415 2.09274 2.04412 2.14615 2.09737 2.08984 2.09594 2.01098 2.17295 2.09926 2.08522 2.11242 2.08444 2.07892 2.11628 2.08793 2.11267 2.09069 2.07977 2.11146 2.14906 2.02250 1.94379 1.94305 1.83317 1.91388 1.91399 1.91439 3.12886 -0.01181 1.07575 -1.06617 -3.13685 0.87319 -1.23495 -2.08555 2.08950 -0.00052 -3.12328 2.94622 -0.17654 0.01963 -3.11352 -3.14150 0.00854 -0.01562 3.07530 -3.13649 -0.04556 -0.37287 2.74944 2.74854 -0.41233 3.13461 -0.00786 -0.01546 3.12525 3.13280 0.00211 -0.00783 -3.13852 -0.00018 3.13021 -3.09192 0.03847 0.01185 -3.11862 -3.14047 0.01225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000026 0.004547 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.457910e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 12 12 12 7 12 11 4 11 17 21 22 6 8 11 7 13 9 10 14 10 15 16 18 19 20 1.4012 1.4651 1.2702 1.4224 1.3944 1.02 1.0314 1.0305 1.4103 1.4234 1.507 1.4148 1.0938 1.4184 1.4089 1.0954 1.4141 1.0939 1.0956 1.1076 1.1075 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 4 4 11 3 3 21 6 6 8 5 5 7 1 1 6 5 5 10 7 7 10 8 8 9 2 2 3 1 1 1 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 11 17 17 21 22 22 8 11 11 7 13 13 6 9 9 10 14 14 10 15 15 9 16 16 3 5 5 18 19 20 19 20 20 117.7028 122.1382 115.1816 121.8191 109.7761 109.9835 109.6872 119.9114 117.1272 122.9515 120.1639 119.7466 120.0877 115.2203 124.4989 120.2808 119.4713 121.017 119.4483 119.1129 121.2411 119.6431 121.049 119.7885 119.1595 120.9931 123.1325 115.8652 111.3754 111.3338 105.0383 109.6372 109.6665 109.6899 -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 = -0.0001|-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 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 12 12 7 7 7 11 11 17 17 4 4 17 17 8 8 11 11 6 6 11 11 6 6 8 8 5 5 13 13 1 1 6 6 5 5 14 14 7 7 15 1 1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 7 7 12 12 12 4 4 4 4 11 11 11 11 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 6 9 18 19 20 21 22 21 22 2 5 2 5 7 13 7 13 10 14 10 14 2 3 2 3 1 9 1 9 10 15 10 15 9 16 9 16 8 16 8 179.2441 -0.7018 61.639 -61.0653 -179.7163 50.0229 -70.7532 -119.5273 119.6967 -0.0498 -178.9812 168.8125 -10.1189 1.1236 -178.3814 -179.9926 0.5024 -0.8865 176.2022 -179.7026 -2.6139 -21.4777 157.4284 157.3693 -23.7247 179.5969 -0.4548 -0.8998 179.0486 179.4974 0.1197 -0.4459 -179.8236 -0.0208 179.3429 -177.1556 2.208 0.6835 -178.684 -179.9286 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,10,8,9,6,5,7,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;;s5;s1s6;s5;s7;s8s9;s2s3s5;s1;s6;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.083590 0.000000 6.012697 2.320131 0.000000 7.206367 2.764367 1.381675 0.000000 3.658615 2.344570 2.429101 3.707973 0.000000 2.386883 2.832328 3.665861 4.832470 1.394915 0.000000 1.360951 4.210595 4.811048 6.075284 2.416061 1.394960 0.000000 4.150708 3.560714 2.840796 4.207320 1.394902 2.416043 2.789758 0.000000 2.386696 4.990974 5.031344 6.392165 2.789731 2.416099 1.394983 2.415836 0.000000 3.658489 4.731268 4.216234 5.590724 2.416015 2.789878 2.416113 1.394773 1.394835 0.000000 4.854697 1.244567 1.397100 2.405757 1.454442 2.467829 3.746934 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-0.07132 0.66136 -0.03218 -0.28872 0.51429 -1.39649 -0.34571 0.18061 -0.59970 -0.10052 0.00691 -0.06635 0.16144 0.31983 -0.01907 -0.07906 0.09505 -0.09430 0.00020 -0.03980 0.26509 0.10697 -0.13041 0.20978 0.01729 0.01546 0.16868 0.04144 0.10144 -0.16072 -0.06457 0.12743 -0.08912 0.16823 0.11388 -0.20586 -0.00237 0.20532 -0.10403 0.21035 -0.00438 -0.06988 -0.07601 0.60248 1.08610 -0.20600 -0.15305 0.10855 0.03574 -0.21913 0.41351 -0.01297 -0.41080 0.14179 -0.20496 0.00939 0.21281 -0.27018 -0.55544 1.19689 -1.44312 -0.29366 0.14463 -0.26121 0.34862 -0.02195 -0.01327 -0.01693 0.11813 -0.13815 0.43194 -0.00854 -0.06202 0.09365 -0.02586 -0.02646 0.06866 0.01297 -0.09282 -0.00959 -0.02622 0.01443 -0.00590 -0.00385 0.02143 -0.02039 0.00276 -0.01127 -0.07670 0.04849 0.00143 -0.00679 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|21 H 1S|2S|22 H 1S|2S 1.13221 0.85946 0.94004 0.88029 0.97201 1.19300 1.30802 0.11025 0.37399 0.46695 1.13249 0.85920 0.97418 0.84972 1.32182 1.04040 1.02588 0.44453 0.22955 0.35285 1.15911 0.83123 0.82467 0.69110 0.90502 1.01405 1.19371 0.10623 0.25217 0.46908 1.15949 0.83084 0.86454 0.79588 0.82269 1.19665 1.00761 0.10161 0.46508 0.19517 1.17429 0.81389 0.76145 0.38909 0.92221 0.93321 0.79096 -0.10308 -0.26160 0.21922 1.17428 0.81398 0.74771 0.57493 0.90638 0.96641 0.77972 0.11218 0.22745 0.21593 1.17438 0.81398 0.77983 0.24646 0.86790 0.88995 0.81428 -0.11306 -0.04859 0.19522 1.17430 0.81405 0.74759 0.53859 0.93469 0.92411 0.79068 0.17178 0.05574 0.25634 1.17428 0.81410 0.74996 0.50808 0.94854 0.91429 0.79906 0.13386 0.06475 0.27920 1.17438 0.81405 0.75366 0.52705 0.92464 0.94449 0.75484 -0.02618 0.15434 0.23643 1.17447 0.81395 0.79343 0.20484 0.90708 0.85269 0.76193 0.08311 0.07056 0.14736 1.17427 0.81430 0.74878 0.67960 0.74690 0.94813 0.97331 0.08787 0.20853 0.18111 0.50889 0.19564 0.52240 0.25557 0.51987 0.22600 0.52110 0.24956 0.50255 0.19693 0.51663 0.26087 0.51649 0.25899 0.51603 0.23086 0.51134 0.21128 0.51114 0.21226 1.6148 6.1840 2.1885 6.7557 -47.1814 -72.1662 -71.2096 -14.1497 -7.1628 -1.4617 16.3377 -8.6471 -7.6906 -14.1497 -7.1628 -1.4617 8.5974 15.7137 0.5077 5.6512 59.7378 28.8249 -11.2421 -3.6786 2.0450 1.9198 -2080.7304 -530.9028 -106.7256 -231.1644 -91.6980 -6.0976 -8.1634 -5.1094 3.4397 -569.9019 -436.8664 -119.9347 -3.6425 -8.8799 -0.6906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,10,8,9,6,5,7,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;;s5;s1s6;s5;s7;s8s9;s2s3s5;s1;s6;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.074332 0.000000 6.054023 2.319875 0.000000 7.284527 2.807529 1.422404 0.000000 3.685923 2.444794 2.459493 3.800475 0.000000 2.377901 2.883114 3.696916 4.921352 1.410307 0.000000 1.401206 4.288454 4.881052 6.196132 2.448623 1.414788 0.000000 4.229130 3.709045 2.933719 4.344054 1.423411 2.452984 2.831124 0.000000 2.495338 5.120755 5.142557 6.549563 2.838678 2.457098 1.418424 2.457618 0.000000 3.758154 4.871676 4.326345 5.742941 2.446279 2.819888 2.442036 1.408870 1.414140 0.000000 4.862953 1.270174 1.394422 2.465334 1.507037 2.489646 3.803079 2.575045 4.344427 3.850663 0.000000 1.465086 6.504044 7.320470 8.611977 4.900218 3.721693 2.453278 5.137105 2.888570 4.301458 6.202379 0.000000 2.580335 2.566750 3.999542 5.010802 2.171696 1.093839 2.179394 3.443465 3.447924 3.913601 2.669085 4.042178 0.000000 5.323366 4.043187 2.676998 3.977116 2.198348 3.450758 3.925452 1.095357 3.442530 2.168438 2.826846 6.206228 4.355868 0.000000 2.788055 6.193602 6.210641 7.623979 3.932504 3.455186 2.195005 3.442120 1.093913 2.174089 5.438335 2.586687 4.361575 4.334296 0.000000 4.656358 5.832769 5.001900 6.382714 3.440485 3.915351 3.432342 2.172293 2.170221 1.095579 4.742527 4.956336 5.008975 2.491944 2.489032 0.000000 6.218277 3.236809 1.019982 2.073214 2.642410 3.968948 4.951080 2.643563 4.957542 3.966013 2.117675 7.366973 4.479745 2.163261 5.966451 4.480759 0.000000 2.134495 6.951730 7.483151 8.809581 5.138280 4.099104 2.781811 5.197347 2.876508 4.232943 6.499722 1.107576 4.549501 6.228205 2.378418 4.757990 7.394296 0.000000 2.133914 6.834240 7.588729 8.912210 5.129890 4.088299 2.777091 5.186882 2.877141 4.225330 6.487872 1.107488 4.530972 6.201458 2.387084 4.745264 7.616289 1.810442 0.000000 2.047310 7.045864 8.096279 9.323806 5.718028 4.424778 3.327160 6.114106 3.960138 5.366381 6.906602 1.099560 4.505280 7.198338 3.680537 6.052135 8.223235 1.804294 1.804482 0.000000 7.289628 2.677457 2.019882 1.031450 4.093924 4.999233 6.338787 4.878169 6.875285 6.237340 2.679489 8.671785 4.888940 4.693664 7.957175 6.977021 2.746072 8.883422 9.078466 9.291214 0.000000 7.656572 2.930619 2.021625 1.030480 4.180916 5.289617 6.579823 4.720221 6.942969 6.125374 2.812507 8.993464 5.341204 4.308220 8.019209 6.749014 2.748332 9.290438 9.202685 9.694671 1.685800 0.000000 2.3161006 0.4570204 0.3880718 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 3950 LenP2D= 13747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.71D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.779052253717 -569.570936120860 0.208116132857 -569.927358715016 -0.356422594156 -569.988212005766 -0.060853290751 -570.016289187930 -0.028077182164 -570.020531468054 -0.004242280124 -570.020991403849 -0.000459935795 -570.021032914570 -0.000041510721 -570.021034819195 -0.000001904625 -570.021066454195 -0.000031635000 -570.021066026313 0.000000427882 -570.021066650430 -0.000000624117 -570.021066662310 -0.000000011880 -570.021066691052 -0.000000028742 -570.021066692206 -0.000000001154 -570.021066692234 -0.000000000027 -570.021066692236 -0.000000000003 -570.021066692 17 5.682207371724e+02 -2.672139211218e+03 8.638274448157e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.35310094e-01 2.43297237e+00 8.61026917e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000798731 -0.033873078 0.002966273 -0.009943084 -0.026985259 -0.007433788 0.027557212 0.003072011 -0.003642037 -0.025693591 0.005145133 0.004781766 0.007975345 0.011801527 0.004973191 0.000587857 -0.016993801 0.001240690 -0.000256813 0.013789905 -0.001630482 0.001695960 0.020367913 -0.000680976 0.002951138 0.024341376 -0.001409136 -0.002505686 0.004555084 -0.000871437 -0.014511557 -0.002081459 0.003381793 0.019071046 -0.007432197 0.001448315 -0.003075682 -0.004081064 -0.000779469 -0.006513271 0.001806225 -0.001853291 0.006580694 -0.002406015 0.000470605 0.001657060 0.005953799 -0.000673695 0.013371489 0.005880410 0.002260041 0.000978004 0.008565445 0.003373312 0.001218438 0.007900512 -0.004569248 -0.000172510 -0.006411786 0.000485791 -0.008744528 -0.012104385 0.013013781 -0.013026252 -0.000810296 -0.014851997 0.033873078 0.010528396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -570.051327571724 -570.051361203501 -0.000033631777 -570.051360883834 0.000000319667 -570.051361408230 -0.000000524396 -570.051361482111 -0.000000073881 -570.051361501276 -0.000000019165 -570.051361502164 -0.000000000888 -570.051361502210 -0.000000000046 -570.051361502209 0.000000000001 -570.051361502 9 5.673588479792e+02 -2.648064666041e+03 8.522385230234e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799060 -18.734831 -14.050293 -14.020069 -10.002629 -9.974093 -9.956705 -9.928225 -9.920704 -9.918614 -9.916280 -9.909849 -0.975392 -0.955152 -0.889734 -0.789095 -0.740821 -0.696050 -0.689497 -0.640102 -0.584853 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2.507834 2.324732 2.595895 2.467142 2.526927 2.539156 2.636937 2.920557 2.927237 2.647872 2.938468 2.804343 2.881358 2.908178 3.053727 2.908465 2.946040 2.686915 2.617063 2.740217 2.999335 2.708349 2.899357 2.624280 3.387444 2.842478 2.784165 3.520906 2.940421 5.155131 5.388321 57.411817 57.408485 57.392350 57.405377 57.402586 57.389904 57.397919 57.382215 80.092574 80.054474 105.841829 105.844603 5.673588479792D+02 PT1419.600S 2017-06-12T04:30:02.000+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 21 22 O O N N C C C C C C C C H H H H H H H H H H -0.236219 -0.230612 -0.446355 -0.439560 0.360370 -0.518964 0.379648 -0.407866 -0.386132 -0.257696 0.190575 -0.562806 0.295469 0.222035 0.254128 0.229341 0.300527 0.222504 0.224522 0.253113 0.277380 0.276598 0.00000 -9.97409 -9.95671 -9.92822 -9.92070 -9.91861 -9.91628 -9.90985 -0.97539 -0.95515 -0.88973 -0.78910 -0.74082 -0.69605 -0.68950 -0.64010 -0.58485 -0.55164 -0.53878 -0.50057 -0.46770 -0.46110 -0.44577 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79906 -18.73483 -14.05029 -14.02007 -10.00263 -9.97409 -9.95671 -9.92822 -9.92070 -9.91861 -9.91628 -9.90985 -0.97539 -0.95515 -0.88973 -0.78910 -0.74082 -0.69605 -0.68950 -0.64010 -0.58485 -0.55164 -0.53878 -0.50057 -0.46770 -0.46110 -0.44577 -0.43856 -0.42299 -0.41895 -0.39033 -0.37789 -0.36184 -0.35817 -0.33835 -0.33451 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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 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|21 H 1S|2S|22 H 1S|2S 1.13234 0.85935 0.94630 0.90159 0.96492 1.15565 1.30751 0.14426 0.37545 0.47712 1.13252 0.85919 0.97254 0.86041 1.29879 1.03280 1.04296 0.45168 0.23914 0.38427 1.15918 0.83119 0.82598 0.71041 0.88955 1.01632 1.17765 0.13002 0.21303 0.44587 1.15944 0.83102 0.85220 0.77326 0.87267 1.12357 1.02978 0.22026 0.37469 0.26573 1.17437 0.81396 0.75540 0.44501 0.89831 0.91901 0.78594 -0.08815 -0.25769 0.22801 1.17433 0.81398 0.74897 0.59471 0.90043 0.96099 0.76670 0.09936 0.21088 0.22080 1.17448 0.81401 0.77780 0.30707 0.86036 0.86542 0.80323 -0.10204 -0.05530 0.20278 1.17435 0.81409 0.74712 0.55822 0.92756 0.91020 0.78490 0.15215 0.06695 0.25367 1.17433 0.81415 0.74897 0.52710 0.94045 0.89685 0.79478 0.13717 0.04738 0.27763 1.17441 0.81411 0.75447 0.53280 0.91255 0.93651 0.75482 -0.03799 0.14088 0.23893 1.17454 0.81398 0.79075 0.24564 0.89540 0.84760 0.74398 0.11959 0.06514 0.16743 1.17435 0.81432 0.74842 0.68792 0.70712 0.96372 0.96449 0.07137 0.21889 0.18615 0.50539 0.20041 0.51641 0.25497 0.51519 0.23952 0.51574 0.25769 0.49375 0.17889 0.51164 0.26754 0.51151 0.26632 0.51267 0.23855 0.49594 0.19677 0.49782 0.19924 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C H H H H H H H H H H -0.264487 -0.274320 -0.399204 -0.502623 0.325841 -0.491156 0.352204 -0.389205 -0.358815 -0.221483 0.135961 -0.536748 0.294197 0.228616 0.245298 0.226564 0.327359 0.220820 0.222167 0.248787 0.307290 0.302938 0.00000 1.08250700e+00 1.27868634e+00 1.62303088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7515 3.2501 0.4125 4.2783 -53.6884 -70.7476 -72.5850 -0.2772 0.5069 -2.2771 11.9853 -5.0739 -6.9114 -0.2772 0.5069 -2.2771 68.7956 -2.3235 -12.1398 8.2897 -22.8581 -14.8991 -4.5876 -12.6361 -2.5122 6.8602 -2448.0411 -572.8582 -109.0835 124.9963 127.8181 18.9239 1.4302 33.1748 12.2024 -575.4702 -481.9276 -127.9578 -32.1972 -1.2715 16.6148 0 -570.0513615 9.141E-9 5.385E-5 8.9107486,-3.7723284,-5.1384202,-0.2061002,0.3768938,-1.6929314 C01 [X(C8H10N2O2)] 1.082507 1.2786863 0.1623031 @ -0.000021229 0.000013475 -0.000009431 -0.000030439 -0.000008774 0.000020206 -0.000249391 0.000014513 0.000027289 0.000222622 0.000099188 -0.000003800 -0.000074913 -0.000033933 0.000024515 0.000034446 0.000021506 -0.000017859 -0.000010380 -0.000058159 0.000003771 -0.000045264 -0.000040287 0.000001072 0.000003795 -0.000026555 0.000003991 0.000046412 0.000058421 -0.000001360 0.000159606 0.000009896 -0.000057068 0.000024952 0.000058590 -0.000005717 -0.000002577 -0.000004024 0.000008709 0.000019775 0.000017607 0.000001187 -0.000005791 0.000027832 -0.000007265 -0.000001102 -0.000003092 -0.000000832 0.000007339 0.000003334 0.000011703 -0.000005236 -0.000031045 0.000003180 -0.000007876 -0.000032012 -0.000002092 0.000011563 -0.000017739 -0.000001810 -0.000033963 -0.000045073 0.000023450 -0.000042349 -0.000023669 -0.000021841 156.09779999999995 AuxInfo=1/0/N:12,10,8,9,6,5,7,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;;s5;s1s6;s5;s7;s8s9;s2s3s5;s1;s6;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000079848 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:12,10,8,9,6,5,7,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;;s5;s1s6;s5;s7;s8s9;s2s3s5;s1;s6;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31488.inp" -scrdir="/scratch/" chk=000079848-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 000079848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 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 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| 0.000233 0.000059 0.014123 0.004218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.098192e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 658.4159302131 140 328 140 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,10,8,9,6,5,7,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;;s5;s1s6;s5;s7;s8s9;s2s3s5;s1;s6;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.074331 0.000000 6.054023 2.319876 0.000000 7.284527 2.807529 1.422404 0.000000 3.685923 2.444793 2.459494 3.800475 0.000000 2.377901 2.883114 3.696916 4.921352 1.410307 0.000000 1.401206 4.288454 4.881052 6.196132 2.448623 1.414787 0.000000 4.229130 3.709045 2.933719 4.344054 1.423411 2.452984 2.831124 0.000000 2.495338 5.120755 5.142557 6.549564 2.838678 2.457097 1.418425 2.457618 0.000000 3.758153 4.871676 4.326345 5.742942 2.446279 2.819888 2.442036 1.408870 1.414140 0.000000 4.862953 1.270174 1.394422 2.465334 1.507037 2.489646 3.803079 2.575046 4.344427 3.850663 0.000000 1.465086 6.504044 7.320471 8.611978 4.900219 3.721693 2.453279 5.137105 2.888570 4.301458 6.202379 0.000000 2.580335 2.566750 3.999543 5.010802 2.171697 1.093840 2.179393 3.443465 3.447924 3.913602 2.669086 4.042178 0.000000 5.323366 4.043187 2.676998 3.977116 2.198348 3.450758 3.925452 1.095357 3.442530 2.168439 2.826846 6.206228 4.355868 0.000000 2.788055 6.193601 6.210641 7.623979 3.932504 3.455186 2.195006 3.442119 1.093912 2.174088 5.438336 2.586686 4.361575 4.334296 0.000000 4.656357 5.832769 5.001901 6.382714 3.440485 3.915351 3.432342 2.172293 2.170220 1.095579 4.742527 4.956336 5.008975 2.491944 2.489032 0.000000 6.218277 3.236809 1.019982 2.073214 2.642410 3.968948 4.951080 2.643563 4.957542 3.966013 2.117675 7.366973 4.479745 2.163261 5.966451 4.480759 0.000000 2.134495 6.951730 7.483151 8.809581 5.138280 4.099104 2.781811 5.197347 2.876508 4.232943 6.499722 1.107576 4.549501 6.228205 2.378418 4.757990 7.394296 0.000000 2.133914 6.834240 7.588730 8.912211 5.129890 4.088300 2.777092 5.186882 2.877142 4.225329 6.487873 1.107488 4.530972 6.201459 2.387084 4.745264 7.616289 1.810443 0.000000 2.047310 7.045864 8.096280 9.323806 5.718029 4.424778 3.327160 6.114107 3.960138 5.366381 6.906603 1.099560 4.505280 7.198338 3.680537 6.052135 8.223235 1.804294 1.804483 0.000000 7.289628 2.677457 2.019881 1.031450 4.093924 4.999233 6.338787 4.878169 6.875285 6.237340 2.679489 8.671785 4.888940 4.693664 7.957175 6.977021 2.746072 8.883422 9.078467 9.291214 0.000000 7.656572 2.930619 2.021624 1.030480 4.180915 5.289617 6.579823 4.720221 6.942969 6.125374 2.812506 8.993464 5.341204 4.308220 8.019208 6.749014 2.748332 9.290438 9.202686 9.694671 1.685799 0.000000 C8H10N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,10,8,9,6,5,7,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;;s5;s1s6;s5;s7;s8s9;s2s3s5;s1;s6;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3161006 0.4570204 0.3880718 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= 4278 NPrTT= 22018 LenC2= 3950 LenP2D= 13747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.71D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.833601318483 -569.715398151517 0.118203166966 -569.970812480645 -0.255414329128 -570.023436335548 -0.052623854903 -570.047591827419 -0.024155491871 -570.050940306986 -0.003348479567 -570.051266763580 -0.000326456594 -570.051303012389 -0.000036248808 -570.051306915248 -0.000003902860 -570.051340609339 -0.000033694090 -570.051340299079 0.000000310260 -570.051340803690 -0.000000504611 -570.051340821961 -0.000000018270 -570.051340853261 -0.000000031300 -570.051340854635 -0.000000001375 -570.051340854662 -0.000000000026 -570.051340854669 -0.000000000008 -570.051340855 17 5.673589488536e+02 -2.648064835611e+03 8.522386156897e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 2.85D+02 9.93D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 9.32D+01 1.93D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 5.84D-01 1.05D-01. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 2.87D-04 2.07D-03. 47 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 3.16D-08 2.81D-05. 5 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 3.22D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 7.40D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 318 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.297 -1.615 111.039 1.440 0.081 54.553 265.370 -9.676 251.131 3.736 5.613 83.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT643.300S 2017-06-12T04:32:55.000+02:00 -18.79906 -18.73483 -14.05029 -14.02007 -10.00263 -9.97409 -9.95670 -9.92822 -9.92070 -9.91861 -9.91628 -9.90984 -0.97539 -0.95515 -0.88974 -0.78909 -0.74082 -0.69605 -0.68950 -0.64010 -0.58485 -0.55164 -0.53878 -0.50057 -0.46770 -0.46110 -0.44577 -0.43856 -0.42299 -0.41895 -0.39033 -0.37789 -0.36184 -0.35817 -0.33835 -0.33450 -0.32619 -0.28645 -0.28459 -0.23707 -0.22838 -0.21435 -0.20651 -0.20273 -0.07280 -0.04191 0.00977 0.03833 0.05178 0.06775 0.08536 0.09657 0.09960 0.12450 0.13216 0.14512 0.14618 0.15901 0.16292 0.17002 0.18130 0.19895 0.21810 0.22557 0.22638 0.24290 0.26552 0.27288 0.28311 0.29208 0.29738 0.30295 0.32750 0.34331 0.34979 0.35852 0.37414 0.37739 0.38165 0.39568 0.40188 0.41447 0.42630 0.43026 0.44409 0.45878 0.47397 0.47983 0.48766 0.50364 0.53108 0.54000 0.56781 0.59258 0.61278 0.62947 0.64674 0.65039 0.69443 0.73397 0.73927 0.77250 0.78323 0.80803 0.84617 0.85604 0.85869 0.91715 0.93036 0.94120 0.95123 0.95358 1.00459 1.01942 1.03556 1.04205 1.06734 1.07765 1.10357 1.14833 1.19696 1.25654 1.27396 1.34805 1.41552 1.46532 1.68359 1.77387 22.25899 22.49646 22.50779 22.53768 22.59263 22.64536 22.69827 22.77023 31.39949 31.46805 41.55055 41.55747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C H H H H H H H H H H -0.264499 -0.274305 -0.399234 -0.502625 0.325925 -0.491183 0.352216 -0.389259 -0.358788 -0.221547 0.135970 -0.536710 0.294216 0.228624 0.245283 0.226585 0.327365 0.220810 0.222152 0.248780 0.307289 0.302935 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 N N C C C C C C C C -0.264499 -0.274305 -0.071869 0.107598 0.325925 -0.196967 0.352216 -0.160635 -0.113505 0.005038 0.135970 0.155034 0.00000 1.03172644e+00 1.30609634e+00 2.50473788e-01 1.62297250e+02 -1.61455298e+00 1.11038875e+02 1.44022970e+00 8.10193332e-02 5.45526390e+01 -10.1088 -9.1140 -0.0009 -0.0005 0.0003 4.7886 42.5472 81.1688 110.6446 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 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|A|A|A|A|A|A|A|A|A|A|A|A 42.5419 81.1588 110.6414 125.9808 134.8312 200.9570 216.2287 245.5902 263.0042 276.3682 324.7435 401.4398 437.7255 487.9088 540.4033 555.7696 570.3857 659.9883 688.8679 733.8869 775.7381 785.6612 799.1074 879.1910 895.3752 925.5647 966.5717 979.5544 1004.8000 1070.7299 1096.2263 1111.2921 1148.2532 1165.2746 1190.3790 1229.6218 1277.2424 1288.3391 1296.8677 1392.7787 1421.6776 1433.4904 1455.2428 1467.4429 1472.3163 1475.9027 1574.0518 1602.6024 1619.8289 1681.9676 2959.6500 3047.7955 3128.2883 3130.2532 3149.4585 3168.5823 3172.9117 3384.2932 3497.7381 3562.0660 5.7583 3.4719 3.6668 3.9410 1.2497 1.6321 3.1871 3.8184 1.8583 4.5836 4.3861 6.0529 3.6831 4.3030 2.9667 2.0833 2.3163 6.9867 2.3237 2.9410 4.4036 1.8508 1.8381 1.4469 5.7971 1.5274 1.3395 5.6381 5.3844 2.2155 1.7055 1.2601 1.6848 1.6375 1.2719 3.5732 1.8834 1.1651 1.7129 7.0450 2.1376 1.2639 1.8899 1.0552 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