Gaussian 09 GINC-KIMIK2125 CBGUSER 000075869 EM64L-G09RevD.01 9-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 244.18299999999988 1 1 AuxInfo=1/0/N:15,13,14,12,17,8,9,16,10,11,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,15.1,16.1/rA:24SOOO1O1N2N1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;s1;;s6;;s8;s1s8;s2s9;s8;s9;s10;s13s14;s6s11;s12s16;s12;s13;s14;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6251.inp" -scrdir="/scratch/" chk=000075869.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 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 R23 R24 R25 1 1 1 1 2 2 3 6 6 8 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 3 4 5 10 11 23 24 7 16 9 10 12 11 13 14 16 17 18 15 19 15 20 21 17 22 1.6321 1.4522 1.4514 1.7575 1.3674 0.9701 0.9861 1.0909 1.3812 1.4152 1.4043 1.4045 1.4045 1.4043 1.3952 1.3953 1.3953 1.0827 1.3952 1.0863 1.3918 1.0856 1.0863 1.3918 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 A37 A38 3 3 3 4 4 5 11 1 9 9 10 8 8 11 1 1 8 2 2 9 8 8 17 9 9 15 10 10 15 13 13 14 6 6 11 12 12 16 1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 10 5 10 10 23 24 10 12 12 11 13 13 8 14 14 9 16 16 17 18 18 15 19 19 15 20 20 14 21 21 11 17 17 16 22 22 107.2738 108.4001 104.8451 121.1187 107.5694 106.5208 110.1598 115.4426 119.2782 119.2807 121.4411 119.271 119.2742 121.4548 122.8212 116.4923 120.6865 120.7158 118.5966 120.6876 120.6819 123.8703 115.3789 120.6814 122.488 116.8228 120.0339 122.4081 117.5579 120.0459 119.9502 120.0036 120.6738 119.2864 120.0399 120.0389 119.5312 120.4266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 7 7 6 6 16 16 2 2 -1 -2 179.9829 estimate D2E/DX2|estimate D2E/DX2 180.0135 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 5 10 3 3 4 4 5 5 23 23 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 1 1 8 8 2 2 9 9 8 8 18 18 9 9 19 19 10 10 20 20 6 6 11 11 1 1 1 1 1 1 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 3 3 3 10 10 10 10 10 10 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 17 17 17 17 24 24 24 8 14 8 14 8 14 9 16 11 13 11 13 1 14 1 14 17 18 17 18 2 16 2 16 15 19 15 19 15 20 15 20 6 17 6 17 16 22 16 22 14 21 14 21 13 21 13 21 12 22 12 22 -52.5162 175.1205 61.6545 69.9778 -109.9999 -176.0592 3.9631 -44.8081 135.2142 31.0232 -148.9451 -179.9907 0.0101 -0.01 179.9908 179.9995 -0.0237 0.0191 179.996 0.0129 176.8512 179.9932 -3.1685 -179.9774 -0.0097 0.0218 179.9894 0.006 -178.9452 -179.9932 1.0556 179.9994 0.1402 0.0211 -179.838 -0.0315 179.9951 -179.9998 0.0268 0.004 179.351 -177.0907 2.2563 -0.0087 -179.8104 178.9999 -0.8018 -0.0048 179.7968 179.8611 -0.3373 -179.9976 0.6613 -0.0238 -179.3649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 7260 NPrTT= 37505 LenC2= 6503 LenP2D= 21858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.41D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00779 0.01190 0.01607 0.01789 0.01999 0.02028 0.02058 0.02081 0.02097 0.02105 0.02159 0.02165 0.02167 0.02172 0.02178 0.02208 0.02461 0.07805 0.08922 0.10547 0.11658 0.15411 0.15570 0.15721 0.15776 0.16000 0.16012 0.16395 0.16623 0.17068 0.20603 0.22025 0.22757 0.23057 0.24086 0.24985 0.25056 0.25365 0.25719 0.26235 0.26438 0.29223 0.35176 0.35244 0.35294 0.35352 0.35857 0.39337 0.42063 0.42684 0.43861 0.45123 0.45369 0.45727 0.46304 0.46526 0.46854 0.47471 0.49973 0.50247 0.52401 0.53521 0.68681 0.91656 1.74956 RFO step: Lambda=-4.91337602D-07. 1 2 0.00074131 0.00000068 0.00000056 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A35 A36 A37 A38 A39 A40 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.49261 3.04515 3.05336 3.60004 2.58538 1.87098 1.89430 2.19335 2.58029 2.75292 2.69049 2.73059 2.71065 2.71118 2.63058 2.70170 2.60892 2.06515 2.63569 2.07288 2.69593 2.07167 2.06563 2.72509 2.06560 1.94348 1.89754 1.61628 2.11795 1.88277 1.94044 2.01991 1.90783 2.01981 2.10432 2.15906 2.06411 2.09901 2.12005 2.11752 1.99861 2.16704 2.20090 2.00498 2.07730 2.11268 2.08641 2.08395 2.10972 2.11679 2.05667 2.07801 2.09273 2.11243 2.09274 2.10272 2.08771 2.04736 2.09929 2.13654 2.07137 2.12186 2.08995 3.13746 3.14071 1.08097 -1.29695 3.00688 1.24966 -1.89527 -3.05376 0.08449 -0.69176 2.44649 0.00633 -3.13571 3.13171 -0.00463 -0.01024 3.13661 3.13886 0.00095 -0.00236 -3.14028 0.00844 -3.11462 -3.13353 0.02659 -3.13633 0.00574 -0.00006 -3.14118 0.00078 -3.13738 -3.13539 0.00964 -3.13160 0.00422 0.00654 -3.14083 0.00061 -3.14056 -3.14141 0.00061 -0.00191 -3.13994 3.12117 -0.01686 0.00689 -3.14015 -3.13802 -0.00188 -0.01043 3.13656 3.13700 0.00081 3.13938 -0.00571 -0.00265 3.13545 -0.00034 -0.00008 0.00016 -0.00004 0.00002 0.00000 0.00001 0.00014 0.00007 -0.00002 0.00001 0.00003 -0.00006 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00008 -0.00001 0.00001 0.00002 -0.00006 -0.00002 0.00007 -0.00005 0.00003 0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00004 0.00003 0.00000 -0.00001 0.00008 0.00002 -0.00003 0.00003 0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00019 -0.00008 0.00005 -0.00019 0.00005 0.00002 0.00004 -0.00016 0.00017 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 -0.00007 0.00003 0.00009 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00057 0.00024 0.00000 0.00023 0.00005 -0.00001 -0.00012 -0.00066 0.00004 0.00001 -0.00006 -0.00006 -0.00003 0.00009 -0.00009 0.00011 -0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00006 0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00005 0.00004 -0.00003 -0.00001 -0.00006 -0.00001 0.00007 -0.00010 -0.00004 0.00013 -0.00027 0.00038 0.00138 0.00136 0.00132 0.00028 0.00065 -0.00032 0.00005 0.00003 0.00039 -0.00169 -0.00144 -0.00006 -0.00004 0.00009 0.00011 0.00044 0.00004 0.00029 -0.00012 0.00002 0.00003 0.00019 0.00020 0.00011 -0.00014 0.00009 -0.00017 -0.00004 -0.00031 -0.00001 -0.00029 -0.00034 -0.00035 0.00004 0.00003 -0.00014 -0.00013 0.00009 0.00010 -0.00007 -0.00004 -0.00009 -0.00005 0.00012 0.00003 0.00038 0.00029 -0.00012 -0.00003 -0.00011 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00132 -0.00023 0.00016 -0.00002 0.00007 0.00000 0.00001 0.00007 0.00011 -0.00002 0.00007 0.00008 -0.00015 -0.00006 -0.00001 0.00010 -0.00008 -0.00009 -0.00008 -0.00001 -0.00006 0.00002 -0.00003 -0.00006 -0.00004 -0.00010 0.00045 0.00000 -0.00012 -0.00004 -0.00016 -0.00004 0.00084 -0.00018 0.00006 0.00012 -0.00005 0.00018 -0.00014 0.00027 -0.00027 0.00000 -0.00013 0.00019 -0.00006 0.00003 -0.00028 0.00025 -0.00003 -0.00024 0.00027 0.00011 -0.00019 0.00008 -0.00008 0.00009 -0.00001 -0.00007 -0.00009 0.00016 -0.00015 0.00017 -0.00002 -0.00010 0.00070 0.00096 0.00080 0.00089 0.00085 0.00070 0.00073 0.00058 0.00039 0.00025 -0.00063 -0.00070 0.00028 0.00026 -0.00020 -0.00023 -0.00017 -0.00001 0.00033 0.00050 0.00041 0.00070 -0.00012 0.00017 -0.00011 -0.00005 -0.00009 -0.00002 -0.00030 -0.00003 -0.00032 -0.00006 -0.00006 0.00035 -0.00021 0.00020 0.00000 0.00017 -0.00006 0.00011 -0.00034 -0.00014 -0.00063 -0.00043 0.00008 0.00009 -0.00018 -0.00017 0.00017 0.00016 -0.00024 -0.00024 0.00026 0.00006 0.00008 -0.00011 -0.00151 -0.00031 0.00021 -0.00021 0.00012 0.00003 0.00004 -0.00009 0.00028 -0.00001 0.00006 0.00010 -0.00012 -0.00005 0.00001 0.00003 -0.00005 0.00000 -0.00005 -0.00003 -0.00009 0.00003 -0.00002 -0.00007 -0.00005 -0.00067 0.00068 0.00000 0.00011 0.00001 -0.00017 -0.00016 0.00018 -0.00014 0.00007 0.00006 -0.00011 0.00015 -0.00005 0.00018 -0.00016 -0.00002 -0.00012 0.00016 -0.00003 0.00007 -0.00035 0.00027 -0.00005 -0.00020 0.00025 0.00009 -0.00023 0.00014 -0.00003 0.00006 -0.00003 -0.00014 -0.00010 0.00024 -0.00024 0.00013 0.00011 -0.00037 0.00108 0.00233 0.00216 0.00221 0.00113 0.00135 0.00041 0.00063 0.00042 0.00064 -0.00232 -0.00214 0.00022 0.00022 -0.00011 -0.00012 0.00028 0.00003 0.00062 0.00038 0.00043 0.00073 0.00007 0.00037 0.00000 -0.00019 0.00000 -0.00019 -0.00034 -0.00034 -0.00034 -0.00034 -0.00039 0.00000 -0.00017 0.00023 -0.00014 0.00004 0.00003 0.00020 -0.00041 -0.00018 -0.00072 -0.00049 0.00020 0.00011 0.00020 0.00012 0.00005 0.00013 -0.00035 -0.00026 0.00028 0.00005 0.00010 -0.00013 3.49109 3.04484 3.05357 3.59983 2.58550 1.87100 1.89434 2.19326 2.58057 2.75292 2.69055 2.73069 2.71053 2.71113 2.63059 2.70173 2.60888 2.06515 2.63563 2.07285 2.69584 2.07170 2.06561 2.72502 2.06556 1.94281 1.89822 1.61629 2.11806 1.88278 1.94027 2.01975 1.90801 2.01967 2.10440 2.15912 2.06401 2.09916 2.12001 2.11771 1.99845 2.16702 2.20078 2.00514 2.07727 2.11276 2.08606 2.08421 2.10967 2.11659 2.05693 2.07810 2.09250 2.11257 2.09270 2.10278 2.08769 2.04722 2.09919 2.13678 2.07112 2.12199 2.09006 3.13709 3.14178 1.08330 -1.29479 3.00909 1.25079 -1.89392 -3.05335 0.08512 -0.69134 2.44713 0.00401 -3.13785 3.13193 -0.00441 -0.01035 3.13650 3.13914 0.00098 -0.00175 -3.13990 0.00887 -3.11389 -3.13346 0.02696 -3.13633 0.00555 -0.00006 -3.14137 0.00044 -3.13772 -3.13573 0.00930 -3.13199 0.00422 0.00637 -3.14060 0.00047 -3.14052 -3.14138 0.00082 -0.00233 -3.14012 3.12045 -0.01735 0.00709 -3.14004 -3.13782 -0.00176 -0.01039 3.13669 3.13665 0.00055 3.13966 -0.00565 -0.00255 3.13532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000344 0.000045 0.003743 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.303745e-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 R23 R24 R25 1 1 1 1 2 2 3 6 6 8 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 3 4 5 10 11 23 24 7 16 9 10 12 11 13 14 16 17 18 15 19 15 20 21 17 22 1.8482 1.6114 1.6158 1.9051 1.3681 0.9901 1.0024 1.1607 1.3654 1.4568 1.4237 1.445 1.4344 1.4347 1.392 1.4297 1.3806 1.0928 1.3947 1.0969 1.4266 1.0963 1.0931 1.4421 1.0931 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A35 A36 A37 A38 3 3 3 4 4 5 11 1 9 9 10 8 8 11 1 1 8 2 2 9 8 8 17 9 9 15 10 10 15 13 13 14 6 6 11 12 12 16 1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 10 5 10 10 23 24 10 12 12 11 13 13 8 14 14 9 16 16 17 18 18 15 19 19 15 20 20 14 21 21 11 17 17 16 22 22 111.3533 108.7208 92.6062 121.3496 107.875 111.179 115.7322 109.3107 115.7264 120.5687 123.7049 118.2648 120.2643 121.4702 121.3252 114.512 124.1625 126.1025 114.8769 119.0207 121.0479 119.5424 119.4013 120.878 121.2831 117.8387 119.0613 119.9043 121.0335 119.905 120.477 119.6172 117.3049 120.2802 122.4149 118.6806 121.5737 119.7454 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 A39 7 6 16 2 -1 179.7633 -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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 4 5 10 3 3 4 4 5 5 23 23 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 1 1 8 8 2 2 9 9 8 8 18 18 9 9 19 19 10 10 20 20 6 6 11 1 1 1 1 1 1 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 3 3 3 10 10 10 10 10 10 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 17 17 17 24 24 24 8 14 8 14 8 14 9 16 11 13 11 13 1 14 1 14 17 18 17 18 2 16 2 16 15 19 15 19 15 20 15 20 6 17 6 17 16 22 16 22 14 21 14 21 13 21 13 21 12 22 12 61.9347 -74.3098 172.2816 71.6004 -108.5912 -174.9675 4.8409 -39.6348 140.1736 0.3629 -179.6632 179.4337 -0.2651 -0.5865 179.7147 179.8436 0.0543 -0.1355 -179.9248 0.4836 -178.4544 -179.5383 1.5238 -179.6985 0.3287 -0.0035 -179.9763 0.0445 -179.7587 -179.6444 0.5523 -179.4275 0.2417 0.3747 -179.9561 0.0349 -179.9406 -179.9893 0.0352 -0.1097 -179.9054 178.8298 -0.966 0.3946 -179.9174 -179.7956 -0.1075 -0.5976 179.7116 179.737 0.0463 179.8734 -0.327 -0.1518 -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|-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 0 0 244.18299999999988 AuxInfo=1/0/N:15,13,14,12,17,8,9,16,10,11,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,15.1,16.1/rA:24SOOO1O1N2N1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;s1;;s6;;s8;s1s8;s2s9;s8;s9;s10;s13s14;s6s11;s12s16;s12;s13;s14;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.453615 0.000000 1.632064 6.854011 0.000000 1.452240 7.430406 2.486003 0.000000 1.451361 6.660938 2.503088 2.528646 0.000000 6.718803 2.754488 6.839469 8.025630 6.479228 0.000000 7.785682 3.437696 7.858587 9.106908 7.492258 1.090878 0.000000 2.781398 3.690460 3.351302 3.913238 3.097019 4.189885 5.280736 0.000000 4.080121 2.409188 4.627978 5.022094 4.454355 3.697790 4.742742 1.415170 0.000000 1.757459 4.841699 2.687385 2.595864 2.577938 5.594159 6.685022 1.404310 2.432818 0.000000 5.213751 1.367416 5.596067 6.299614 5.354855 2.412704 3.402488 2.432852 1.404451 3.712040 0.000000 3.102044 4.155916 3.352928 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74092 1.22755 0.97506 1.00608 1.16316 0.35303 1.80084 1.80011 1.79795 0.20734 0.20749 0.20837 0.76523 0.75719 0.72485 0.33568 0.34879 0.38799 1.13224 0.85948 0.94886 0.88785 1.19171 1.04911 1.23965 0.38311 0.23019 0.44163 1.13234 0.85941 0.94063 0.94608 1.32772 1.16467 0.97244 0.54034 0.45019 0.23017 1.13258 0.85896 0.96549 1.01317 1.01063 1.16432 1.22175 0.29185 0.40480 0.43954 1.13260 0.85897 0.96543 1.02630 1.22921 1.11181 1.05114 0.44155 0.34875 0.32685 1.15950 0.83039 0.90247 0.48681 1.05584 0.97751 0.99845 -0.00665 0.26945 0.27085 1.16064 0.82917 0.98353 0.85624 1.02856 0.74232 0.86369 0.10257 0.10043 0.13846 1.17427 0.81365 0.76022 0.42738 0.92932 0.94591 0.76875 -0.29229 -0.21519 0.17876 1.17418 0.81377 0.75322 0.39460 0.90785 0.94653 0.82708 -0.17639 -0.21330 0.22254 1.17420 0.81369 0.73977 0.61953 0.91048 0.92030 0.83947 0.01377 0.11318 0.25428 1.17437 0.81373 0.77893 0.32290 0.90539 0.85861 0.79515 0.06413 0.09187 0.17935 1.17432 0.81393 0.75580 0.58740 0.93902 0.95523 0.74192 0.13784 0.07777 0.18919 1.17434 0.81399 0.75569 0.55242 0.95263 0.93292 0.74397 0.19206 0.02614 0.22065 1.17440 0.81392 0.76349 0.56814 0.99941 0.91909 0.69626 0.16203 -0.05667 0.18269 1.17438 0.81405 0.76009 0.54650 0.91932 0.97118 0.73228 -0.01590 0.13183 0.20057 1.17413 0.81403 0.76252 0.24221 0.75098 0.96798 0.95830 -0.01403 -0.20341 0.21600 1.17432 0.81399 0.75382 0.58043 0.92263 0.94929 0.76784 0.13670 0.11508 0.21965 0.50526 0.16408 0.51744 0.24700 0.50525 0.16512 0.51193 0.20074 0.50789 0.19339 0.47933 0.11506 0.46597 0.11946 -9.0788 -4.2686 3.8903 10.7601 -77.9499 -78.1008 -99.2417 -15.9937 7.2811 -0.1378 7.1476 6.9966 -14.1442 -15.9937 7.2811 -0.1378 -234.6455 -78.5278 14.6691 -65.0828 -8.9433 37.4750 -20.7293 -6.8076 6.9295 14.2664 -4082.0828 -1109.3269 -182.7148 -243.7081 85.0992 -156.1240 -16.8304 49.3928 13.0090 -815.0754 -655.0031 -290.2687 -0.1067 -17.0555 -25.8535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.18299999999988 AuxInfo=1/0/N:15,13,14,12,17,8,9,16,10,11,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,15.1,16.1/rA:24SOOO1O1N2N1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;s1;;s6;;s8;s1s8;s2s9;s8;s9;s10;s13s14;s6s11;s12s16;s12;s13;s14;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.676940 0.000000 1.848209 6.804488 0.000000 1.611421 7.775588 2.860317 0.000000 1.615768 7.010548 2.818424 2.813638 0.000000 6.854151 2.631711 6.761957 8.292688 6.688788 0.000000 7.994927 3.315902 7.851667 9.447650 7.765693 1.160673 0.000000 2.911454 3.780497 3.304471 4.172058 3.369462 4.183317 5.343867 0.000000 4.233609 2.498399 4.559419 5.277493 4.776584 3.696222 4.797591 1.456785 0.000000 1.905061 4.934958 2.713916 2.847890 2.909315 5.605000 6.765171 1.423748 2.439242 0.000000 5.393129 1.368125 5.536582 6.591465 5.671963 2.387331 3.424373 2.481703 1.434414 3.750580 0.000000 3.244014 4.231302 3.365614 4.780463 3.107072 3.676311 4.789054 1.444967 2.520168 2.529468 2.871011 0.000000 4.699435 2.991885 5.157638 5.349712 5.539337 4.890000 5.908282 2.507448 1.434696 2.798211 2.502922 3.829151 0.000000 2.787028 5.208914 3.618254 2.991480 4.025881 6.442855 7.580333 2.488112 2.842328 1.392043 4.276639 3.818983 2.442260 0.000000 4.141300 4.385434 4.784400 4.403340 5.242967 6.133431 7.200792 2.885348 2.461214 2.429475 3.776884 4.330186 1.394745 1.426626 0.000000 5.524166 2.358258 5.519368 6.937125 5.468403 1.365430 2.526097 2.818045 2.468047 4.240292 1.429677 2.428268 3.794322 5.116551 4.929066 0.000000 4.621074 3.709843 4.573906 6.160126 4.329778 2.435078 3.485141 2.460019 2.898790 3.780061 2.516704 1.380583 4.333053 4.948125 5.168601 1.442055 0.000000 2.779488 5.323567 2.885305 4.386106 2.310322 4.569373 5.622681 2.199866 3.505051 2.783832 3.963649 1.092829 4.704023 4.173135 4.969672 3.423916 2.140476 0.000000 5.794378 2.717136 6.200443 6.387442 6.612624 5.059684 5.945919 3.510035 2.212685 3.894693 2.767965 4.728198 1.096920 3.424107 2.139497 4.187556 5.007671 5.675949 0.000000 2.839102 6.288753 3.783263 2.426317 4.222191 7.517854 8.661058 3.468030 3.938484 2.158998 5.372705 4.688143 3.440423 1.096282 2.202200 6.180063 5.907939 4.855443 4.331414 0.000000 4.969308 5.056456 5.629806 4.935963 6.152633 7.049955 8.072732 3.978350 3.454752 3.417834 4.664864 5.423231 2.164867 2.184361 1.093083 5.908917 6.239208 6.044811 2.461552 2.532031 0.000000 5.226445 4.557887 5.063969 6.819220 4.676794 2.682761 3.486432 3.462015 3.991395 4.687602 3.494962 2.163585 5.425862 5.933960 6.241313 2.199647 1.093070 2.489542 6.081004 6.843173 7.318245 0.000000 6.879088 0.990079 7.080920 7.809452 7.379634 3.621772 4.266344 4.086921 2.656651 5.032392 2.007044 4.813733 2.632683 5.035127 3.991646 3.247841 4.507385 5.896824 2.032133 6.066406 4.484118 5.430311 0.000000 2.376142 7.783052 1.002419 3.076464 3.120016 7.602426 8.663942 4.272664 5.556751 3.636077 6.505890 4.192625 6.144800 4.469290 5.699212 6.400487 5.357379 3.538734 7.188409 4.464149 6.489477 5.711580 8.077533 0.000000 0.8454226 0.2652652 0.2133801 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= 187 187 187 187 187 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7260 NPrTT= 37505 LenC2= 6458 LenP2D= 21475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.63D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1191.49688860962 -1189.54073304384 1.956155565777 -1191.36812430584 -1.827391261996 -1185.21034066621 6.157783639625 -1192.03141357818 -6.821072911973 -1192.02038418424 0.011029393949 -1192.08689995688 -0.066515772646 -1192.09702615044 -0.010126193558 -1192.09751937873 -0.000493228295 -1192.09771139691 -0.000192018171 -1192.09771926343 -0.000007866526 -1192.09771996816 -0.000000704730 -1192.09765743058 0.000062537583 -1192.09765613082 0.000001299763 -1192.09765793726 -0.000001806440 -1192.09765793330 0.000000003950 -1192.09765799052 -0.000000057214 -1192.09765800088 -0.000000010365 -1192.09765800115 -0.000000000268 -1192.09765800120 -0.000000000053 -1192.09765800125 -0.000000000045 -1192.09765800125 0.000000000002 -1192.09765800 22 1.189904339525e+03 -5.423715934226e+03 1.720698456222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378966. IVT= 131878 IEndB= 131878 NGot= 4160749568 MDV= 3988965035 LenX= 3988965035 LenY= 3988927730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.57189167e+00 -1.67940430e+00 1.53055241e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.045169032 -0.038056347 0.032647018 -0.016702230 0.016025339 -0.001433234 -0.017254515 0.042951753 0.070878180 0.146415210 -0.082215555 -0.012521956 -0.043268547 0.120761044 -0.106318819 0.176791812 -0.049687088 -0.001834914 -0.176529932 0.042477617 0.001959286 0.010380763 0.010367374 -0.001722084 0.003293740 -0.002481822 -0.000402324 -0.019615480 -0.047919705 0.010058983 -0.015806260 -0.019659721 0.002351876 -0.030345986 0.030282353 0.005460355 0.009722645 -0.020921194 0.000305339 0.012639244 0.009085478 0.000106970 -0.020635594 -0.014296501 0.000205642 -0.021887720 -0.003246405 -0.004794674 0.030908356 0.028083810 -0.000650274 0.007915952 0.001265026 -0.003258960 -0.005083728 -0.004744111 -0.001291230 0.008252420 0.004772118 -0.000666734 0.001061144 -0.004510120 -0.000204097 -0.001309990 0.004515069 -0.000287891 0.000381281 -0.021766513 0.004563569 0.005846446 -0.001081902 0.006849973 0.176791812 0.044891194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1192.19942846898 -1192.19948552976 -0.000057060780 -1192.19947978803 0.000005741731 -1192.19948655250 -0.000006764476 -1192.19948665622 -0.000000103723 -1192.19948697776 -0.000000321537 -1192.19948699607 -0.000000018312 -1192.19948699763 -0.000000001560 -1192.19948699854 -0.000000000909 -1192.19948699858 -0.000000000035 -1192.19948699854 0.000000000035 -1192.19948700 11 1.187560698330e+03 -5.327990809845e+03 1.675074375587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378966. IVT= 131878 IEndB= 131878 NGot= 4160749568 MDV= 3988965035 LenX= 3988965035 LenY= 3988927730 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 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0.49976 0.18088 0.51344 0.26275 0.49882 0.17929 0.50796 0.20669 0.50416 0.20053 0.46483 0.11454 0.46522 0.12565 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 23 24 S O O O O N N C C C C C C C C C C H H H H H H H 0.994695 -0.364111 -0.559129 -0.455106 -0.463308 0.028113 0.161278 0.508821 0.406674 -0.238930 -0.036906 -0.353883 -0.346484 -0.235204 -0.238502 0.300082 -0.383580 0.319360 0.223814 0.321886 0.285354 0.295307 0.420634 0.409125 1.00000 -2.99332597e+00 -1.30309118e+00 7.12466432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6083 -3.3121 1.8109 8.4933 -72.4727 -68.0431 -104.8706 -3.0930 7.8679 5.9743 9.3228 13.7524 -23.0751 -3.0930 7.8679 5.9743 -190.2457 -66.2710 -7.8101 -47.5937 15.9267 35.2370 -26.4503 4.2263 13.5654 24.9671 -4212.5652 -1093.8741 -242.1486 -53.9195 153.5395 -70.1960 29.7319 25.4870 14.0114 -736.1033 -717.9244 -283.6717 91.3799 58.0412 0.0172 0 -1192.199487 7.918E-9 8.009E-5 6.931255,10.224539,-17.155794,-2.2995971,5.849624,4.4417126 C01 [X(C10H7N2O4S1)] -3.5629301 -1.391272 0.6199366 @ 0.000020106 -0.000057932 0.000424943 -0.000012563 -0.000017344 0.000061888 0.000111962 -0.000149158 -0.000344591 -0.000065730 0.000032887 0.000031901 -0.000044743 0.000078453 -0.000139706 0.000078016 0.000001691 -0.000085853 -0.000137155 0.000033857 0.000036561 -0.000026041 0.000016187 0.000031952 0.000001773 -0.000020413 0.000007207 0.000006973 0.000028950 -0.000000753 0.000036708 -0.000043103 -0.000036028 -0.000069234 0.000065148 -0.000014117 0.000032917 -0.000031685 0.000011889 -0.000039982 -0.000029992 -0.000031463 -0.000016196 0.000011900 0.000003437 0.000125758 0.000034911 0.000011830 0.000006375 0.000033661 0.000005177 0.000019305 -0.000048512 -0.000013464 -0.000029159 0.000033151 0.000010519 0.000010408 0.000012443 0.000021300 -0.000000258 0.000009356 0.000008224 -0.000004014 -0.000014984 0.000005308 0.000003326 0.000007077 -0.000041008 -0.000008552 0.000013452 0.000034846 244.18299999999988 AuxInfo=1/0/N:15,13,14,12,17,8,9,16,10,11,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,15.1,16.1/rA:24SOOO1O1N2N1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;s1;;s6;;s8;s1s8;s2s9;s8;s9;s10;s13s14;s6s11;s12s16;s12;s13;s14;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000075869 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H7N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.18299999999988 1 1 AuxInfo=1/0/N:15,13,14,12,17,8,9,16,10,11,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,15.1,16.1/rA:24SOOO1O1N2N1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;s1;;s6;;s8;s1s8;s2s9;s8;s9;s10;s13s14;s6s11;s12s16;s12;s13;s14;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9092.inp" -scrdir="/scratch/" chk=000075869-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000075869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000434 0.000096 0.026135 0.007076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.914628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.1562788930 192 448 192 64 64 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 24 24 24 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 0 0 244.18299999999988 AuxInfo=1/0/N:15,13,14,12,17,8,9,16,10,11,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,15.1,16.1/rA:24SOOO1O1N2N1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;s1;;s6;;s8;s1s8;s2s9;s8;s9;s10;s13s14;s6s11;s12s16;s12;s13;s14;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.676940 0.000000 1.848208 6.804488 0.000000 1.611422 7.775588 2.860317 0.000000 1.615767 7.010548 2.818424 2.813638 0.000000 6.854150 2.631710 6.761957 8.292688 6.688788 0.000000 7.994926 3.315903 7.851667 9.447650 7.765693 1.160673 0.000000 2.911454 3.780497 3.304471 4.172058 3.369462 4.183317 5.343867 0.000000 4.233609 2.498398 4.559419 5.277494 4.776585 3.696222 4.797591 1.456786 0.000000 1.905062 4.934957 2.713916 2.847890 2.909315 5.604999 6.765171 1.423747 2.439242 0.000000 5.393129 1.368125 5.536582 6.591465 5.671964 2.387331 3.424373 2.481703 1.434414 3.750579 0.000000 3.244013 4.231302 3.365614 4.780463 3.107072 3.676311 4.789054 1.444967 2.520168 2.529467 2.871011 0.000000 4.699435 2.991884 5.157638 5.349712 5.539337 4.889999 5.908282 2.507447 1.434695 2.798211 2.502921 3.829150 0.000000 2.787028 5.208913 3.618254 2.991481 4.025881 6.442854 7.580333 2.488111 2.842328 1.392043 4.276638 3.818982 2.442260 0.000000 4.141300 4.385434 4.784400 4.403340 5.242966 6.133431 7.200792 2.885348 2.461214 2.429475 3.776884 4.330185 1.394746 1.426625 0.000000 5.524166 2.358258 5.519368 6.937125 5.468403 1.365429 2.526097 2.818045 2.468047 4.240291 1.429677 2.428268 3.794322 5.116550 4.929066 0.000000 4.621073 3.709843 4.573906 6.160126 4.329778 2.435078 3.485142 2.460019 2.898790 3.780060 2.516705 1.380583 4.333053 4.948124 5.168601 1.442056 0.000000 2.779488 5.323567 2.885306 4.386107 2.310322 4.569372 5.622681 2.199865 3.505051 2.783832 3.963649 1.092829 4.704023 4.173135 4.969672 3.423915 2.140475 0.000000 5.794378 2.717136 6.200442 6.387442 6.612623 5.059684 5.945919 3.510034 2.212684 3.894692 2.767965 4.728197 1.096920 3.424106 2.139496 4.187556 5.007670 5.675948 0.000000 2.839102 6.288753 3.783263 2.426317 4.222191 7.517854 8.661058 3.468030 3.938484 2.158998 5.372705 4.688143 3.440423 1.096282 2.202200 6.180063 5.907938 4.855443 4.331413 0.000000 4.969308 5.056456 5.629806 4.935963 6.152632 7.049954 8.072732 3.978349 3.454752 3.417833 4.664863 5.423230 2.164867 2.184361 1.093083 5.908916 6.239207 6.044810 2.461551 2.532031 0.000000 5.226445 4.557887 5.063970 6.819221 4.676794 2.682761 3.486432 3.462016 3.991396 4.687602 3.494963 2.163585 5.425862 5.933960 6.241314 2.199647 1.093071 2.489542 6.081003 6.843173 7.318245 0.000000 6.879088 0.990079 7.080921 7.809452 7.379634 3.621771 4.266344 4.086922 2.656651 5.032392 2.007043 4.813733 2.632683 5.035127 3.991647 3.247840 4.507385 5.896824 2.032133 6.066406 4.484118 5.430311 0.000000 2.376142 7.783053 1.002420 3.076464 3.120016 7.602426 8.663942 4.272664 5.556752 3.636078 6.505891 4.192625 6.144800 4.469290 5.699213 6.400487 5.357379 3.538735 7.188409 4.464149 6.489477 5.711581 8.077533 0.000000 C10H7N2O4S(1+) 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 0 0 244.18299999999988 AuxInfo=1/0/N:15,13,14,12,17,8,9,16,10,11,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,15.1,16.1/rA:24SOOO1O1N2N1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;s1;;s6;;s8;s1s8;s2s9;s8;s9;s10;s13s14;s6s11;s12s16;s12;s13;s14;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8454227 0.2652652 0.2133801 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= 7260 NPrTT= 37505 LenC2= 6458 LenP2D= 21475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.63D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1191.54971642931 -1189.26777120108 2.281945228227 -1190.91303588971 -1.645264688627 -1184.75031882409 6.162717065616 -1191.98583808067 -7.235519256574 -1189.12641629913 2.859421781543 -1191.76511749520 -2.638701196073 -1192.02786950249 -0.262752007292 -1192.18049258433 -0.152623081842 -1192.19407774473 -0.013585160394 -1192.19809732640 -0.004019581672 -1192.19906736054 -0.000970034144 -1192.19941186104 -0.000344500495 -1192.19943712835 -0.000025267315 -1192.19944340170 -0.000006273346 -1192.19944555565 -0.000002153954 -1192.19948809401 -0.000042538358 -1192.19948629684 0.000001797172 -1192.19948831823 -0.000002021390 -1192.19948833188 -0.000000013652 -1192.19948845038 -0.000000118504 -1192.19948845942 -0.000000009032 -1192.19948846119 -0.000000001774 -1192.19948846133 -0.000000000136 -1192.19948846135 -0.000000000029 -1192.19948846135 0.000000000002 -1192.19948846 26 1.187560759339e+03 -5.327990950087e+03 1.675074423393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 939524096 MDV= 767739635 LenX= 767739635 LenY= 767702330 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= 18528 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254479. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.09D-14 1.33D-09 XBig12= 1.21D+03 2.10D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.09D-14 1.33D-09 XBig12= 5.31D+02 3.35D+00. 72 vectors produced by pass 2 Test12= 1.09D-14 1.33D-09 XBig12= 3.58D+00 2.13D-01. 72 vectors produced by pass 3 Test12= 1.09D-14 1.33D-09 XBig12= 4.02D-03 9.58D-03. 69 vectors produced by pass 4 Test12= 1.09D-14 1.33D-09 XBig12= 1.08D-06 1.14D-04. 19 vectors produced by pass 5 Test12= 1.09D-14 1.33D-09 XBig12= 1.47D-10 8.46D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.33D-09 XBig12= 1.26D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 379 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.307 -35.199 184.989 1.959 1.070 76.780 686.190 -184.956 498.805 18.076 18.494 170.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1403.400S Fri Jun 9 13:02:37 2017 -88.44873 -19.00659 -18.92663 -18.91198 -18.91021 -14.35936 -14.33445 -10.19995 -10.17793 -10.12298 -10.12138 -10.11789 -10.10669 -10.10071 -10.09373 -10.08728 -10.08694 -8.03903 -6.05860 -6.05774 -6.05620 -1.26138 -1.19368 -1.13107 -1.04293 -1.02884 -1.02196 -0.98060 -0.91866 -0.89893 -0.86076 -0.83394 -0.79052 -0.77337 -0.72783 -0.72295 -0.68972 -0.67120 -0.65350 -0.63327 -0.61849 -0.61116 -0.60323 -0.59550 -0.58939 -0.58178 -0.57110 -0.55508 -0.53972 -0.52682 -0.52011 -0.51532 -0.50417 -0.49231 -0.48791 -0.47783 -0.43465 -0.42217 -0.40914 -0.39886 -0.39065 -0.38305 -0.38072 -0.37095 -0.31249 -0.31236 -0.25647 -0.24350 -0.21768 -0.20032 -0.17547 -0.15590 -0.14068 -0.12824 -0.11012 -0.09903 -0.05994 -0.05652 -0.04373 -0.03882 -0.02180 -0.00949 0.00029 0.01981 0.03619 0.04387 0.05240 0.06781 0.08150 0.08349 0.08685 0.09546 0.12315 0.13061 0.14119 0.14635 0.15474 0.17137 0.17342 0.18561 0.18726 0.19419 0.19610 0.20297 0.21439 0.22247 0.22870 0.23355 0.23628 0.24893 0.25471 0.27071 0.27228 0.29033 0.30519 0.31074 0.31345 0.32395 0.34388 0.34622 0.38588 0.38857 0.40260 0.40795 0.41794 0.43384 0.45068 0.45575 0.46605 0.48551 0.48705 0.49718 0.51426 0.53375 0.56607 0.57843 0.58022 0.60854 0.61564 0.63514 0.65583 0.67118 0.67961 0.68739 0.69981 0.70937 0.71937 0.73708 0.75933 0.78398 0.81536 0.83021 0.84904 0.86483 0.88165 0.89559 0.91833 0.95079 1.00142 1.03712 1.04774 1.09065 1.10650 1.12839 1.17450 1.19036 1.26979 1.28563 1.30790 1.47186 1.53637 4.88406 4.92507 4.97555 7.21507 22.04962 22.29194 22.37089 22.39588 22.41312 22.45592 22.52596 22.53119 22.57392 22.60884 31.04291 31.30385 41.23234 41.28511 41.31085 41.32522 191.45186 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 23 24 S O O O O N N C C C C C C C C C C H H H H H H H 0.994710 -0.364106 -0.559141 -0.455104 -0.463319 0.028124 0.161279 0.508883 0.406742 -0.238867 -0.036882 -0.353893 -0.346560 -0.235352 -0.238507 0.300062 -0.383590 0.319346 0.223843 0.321897 0.285363 0.295306 0.420638 0.409129 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O N N C C C C C C C C C C 0.994710 0.056532 -0.150013 -0.455104 -0.463319 0.028124 0.161279 0.508883 0.406742 -0.238867 -0.036882 -0.034547 -0.122718 0.086545 0.046856 0.300062 -0.088284 1.00000 3.65184635e+00 1.12745576e+00 6.37966892e-01 2.70307072e+02 -3.51993654e+01 1.84989298e+02 1.95884488e+00 1.06984711e+00 7.67796842e+01 0.0012 0.0016 0.0022 4.0813 6.6713 11.6002 40.4884 53.3641 81.8250 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 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|A|A|A|A|A|A 40.4510 53.3570 81.8208 108.4362 128.3054 153.3763 195.5061 199.4840 219.6056 229.8183 254.5794 274.2290 305.1828 321.5030 339.8724 394.3263 412.4256 415.8168 440.5720 440.6917 484.2985 489.6451 533.3835 548.7566 564.7634 585.2058 631.6502 668.7218 678.1040 750.4418 760.7475 814.7104 832.5032 848.3479 851.6760 915.5075 946.2163 966.7927 975.8882 1010.8728 1050.5942 1076.3928 1083.2184 1130.4930 1181.1074 1211.1195 1225.1639 1259.8029 1273.9486 1371.4021 1388.7039 1422.4180 1436.9653 1446.3882 1493.1582 1553.7948 1590.6414 1616.1153 2098.6599 3125.3941 3147.5502 3168.5560 3185.5175 3188.9642 3473.9722 3582.8357 10.3830 6.2510 7.5090 10.4388 5.8394 9.9665 4.8835 4.5909 7.2663 6.5653 2.7844 3.4171 2.3054 5.8744 8.0546 8.7128 3.0149 1.8393 9.6258 4.3206 4.8724 6.1305 5.8985 5.7833 6.8752 4.8803 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