Gaussian 09 GINC-KIMIK2024 CBGUSER 000137933 EM64L-G09RevD.01 11-Jul-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 176.13049999999993 0 1 AuxInfo=1/0/N:11,9,10,7,8,14,13,12,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:22O1N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s2s5;s4;s4;s7;s8;s9s10;s3s6;s2;s3s13;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12429.inp" -scrdir="/scratch/" chk=000137933.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 000137933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 5 6 13 12 14 5 7 8 6 12 9 15 10 16 11 17 11 18 19 20 14 21 22 1.2401 1.3288 1.3477 1.3477 1.3479 1.4542 1.3949 1.395 1.4943 1.3553 1.3949 1.0858 1.3949 1.0868 1.3948 1.0861 1.3949 1.0861 1.0861 1.0824 1.3775 1.083 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 5 5 7 1 1 4 2 2 5 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 3 3 6 2 2 14 3 3 13 2 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 13 13 13 14 14 14 13 14 7 8 8 4 6 6 5 12 12 9 15 15 10 16 16 11 17 17 11 18 18 10 19 19 6 20 20 14 21 21 13 22 22 114.3861 116.0691 119.9991 120.0023 119.9987 120.2804 117.3071 122.4125 114.9274 125.2309 119.8416 120.0061 122.3503 117.6435 119.9918 121.4653 118.543 119.9947 120.0367 119.9685 120.0014 120.014 119.9846 120.0074 120.0019 119.9907 120.3831 116.0081 123.6088 121.9614 116.111 121.9276 121.9693 116.1129 121.9177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D42 D43 D44 D45 D46 D47 D48 13 13 6 6 14 14 12 12 7 7 8 8 5 5 8 8 5 5 7 7 1 1 4 4 2 2 5 5 4 4 15 15 4 4 16 16 7 7 17 17 8 8 18 18 2 2 21 21 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 6 6 13 13 12 12 14 14 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 5 12 14 21 6 20 13 22 1 6 1 6 9 15 9 15 10 16 10 16 2 12 2 12 3 20 3 20 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 3 22 3 22 -179.9883 -0.026 0.0238 179.9892 -0.003 -179.9891 0.0019 -179.99 -179.976 0.0376 0.0059 -179.9805 179.9913 -0.1529 0.0094 179.8652 -179.9865 0.01 -0.0046 179.9919 -90.0188 90.0167 89.968 -89.9965 0.0164 -179.9987 179.977 -0.0381 -0.0095 179.965 -179.872 0.1025 -0.0001 -179.9943 -179.9967 0.0091 0.0048 179.9928 -179.9697 0.0184 0.0 -179.988 179.9943 0.0062 -0.0133 179.9782 -179.9766 0.0149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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= 5050 NPrTT= 26424 LenC2= 4684 LenP2D= 16402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.04D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.01330 0.01922 0.02012 0.02056 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02167 0.02219 0.02391 0.02445 0.02474 0.02547 0.02718 0.03853 0.12715 0.15839 0.15988 0.16000 0.16003 0.16004 0.16025 0.16269 0.21729 0.22023 0.22156 0.23301 0.23519 0.24372 0.25466 0.26313 0.26683 0.32713 0.35112 0.35233 0.35268 0.35269 0.35309 0.35618 0.35670 0.35775 0.37800 0.41395 0.42026 0.44645 0.46020 0.46447 0.46510 0.47687 0.50550 0.51908 0.53411 0.54344 0.55488 0.62267 0.83942 RFO step: Lambda=-1.30405789D-06. 1 2 3 0.00157781 0.00000245 0.00000000 0.00000189 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.40907 2.59105 2.57734 2.57715 2.58607 2.82964 2.69141 2.69507 2.87119 2.69644 2.66758 2.06246 2.65767 2.06901 2.67169 2.07024 2.67785 2.07000 2.07113 2.06490 2.67325 2.06876 2.06878 2.04216 2.02834 2.17537 2.03202 2.07556 2.09757 2.02765 2.15787 2.12583 2.10411 2.05280 2.09611 2.08252 2.10435 2.10718 2.06189 2.11411 2.10296 2.08653 2.09369 2.09401 2.09327 2.09591 2.09054 2.09707 2.09558 2.13783 2.05117 2.09418 2.12814 2.03673 2.11831 2.12539 2.03735 2.12044 3.08595 -0.02264 0.00181 -3.13609 -0.00178 -3.13817 -0.01948 3.12215 -3.04379 0.08227 0.07422 -3.08291 3.11268 -0.05101 -0.00478 3.11471 -3.11904 0.01877 0.00039 3.13820 -2.84863 0.26089 0.30793 -2.86574 0.02369 -3.12323 -3.08625 0.05001 0.00534 -3.13975 -3.11388 0.02422 0.00349 -3.13939 -3.13420 0.00610 -0.00143 3.14021 -3.13951 0.00213 -0.00298 3.13856 3.13990 -0.00174 0.02037 -3.12125 -3.12509 0.01648 -0.00060 0.00025 -0.00017 -0.00013 -0.00004 0.00004 0.00000 0.00016 -0.00001 -0.00019 -0.00008 -0.00002 -0.00009 -0.00001 -0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00005 0.00001 -0.00003 -0.00005 0.00006 0.00009 -0.00009 0.00001 0.00014 -0.00008 -0.00006 0.00008 0.00001 -0.00009 -0.00003 -0.00006 0.00008 -0.00003 -0.00009 0.00012 0.00001 0.00004 -0.00005 -0.00002 0.00005 -0.00003 0.00006 -0.00005 -0.00001 -0.00001 0.00008 -0.00007 0.00002 0.00007 -0.00009 -0.00002 0.00003 -0.00002 0.00000 0.00004 0.00001 -0.00002 0.00003 0.00005 0.00002 0.00005 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00006 -0.00008 -0.00003 -0.00005 0.00000 0.00000 0.00001 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 -0.00004 -0.00007 -0.00001 -0.00004 -0.00040 0.00038 -0.00017 -0.00022 0.00001 0.00009 0.00006 0.00035 0.00011 0.00011 -0.00012 -0.00003 -0.00014 0.00005 -0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00005 -0.00005 0.00004 -0.00004 -0.00005 0.00005 0.00044 -0.00050 0.00006 0.00019 -0.00033 0.00016 0.00030 -0.00019 -0.00009 -0.00015 -0.00041 0.00056 -0.00001 -0.00065 0.00066 0.00008 0.00010 -0.00018 -0.00012 0.00022 -0.00010 0.00015 -0.00012 -0.00003 0.00011 0.00030 -0.00041 0.00015 0.00018 -0.00033 -0.00008 0.00015 -0.00007 0.00086 -0.00009 0.00027 0.00094 -0.00002 -0.00024 0.00019 -0.00013 0.00001 0.00040 0.00004 0.00043 0.00011 0.00002 0.00009 0.00000 -0.00006 -0.00009 -0.00003 -0.00006 -0.00016 0.00076 -0.00055 0.00037 -0.00003 0.00019 -0.00095 -0.00072 -0.00005 -0.00017 0.00005 -0.00006 -0.00007 -0.00006 -0.00003 -0.00002 -0.00004 -0.00008 0.00007 0.00003 0.00010 0.00014 0.00010 0.00013 -0.00033 0.00000 -0.00104 -0.00070 -0.00062 0.00032 -0.00025 -0.00018 -0.00008 -0.00001 -0.00007 0.00025 -0.00006 -0.00045 -0.00014 0.00002 -0.00016 -0.00005 -0.00015 -0.00002 0.00001 -0.00006 -0.00004 -0.00001 -0.00008 0.00003 -0.00008 -0.00014 0.00020 -0.00014 -0.00001 0.00016 0.00067 0.00018 -0.00086 -0.00007 0.00018 -0.00017 -0.00008 -0.00026 0.00033 -0.00016 -0.00042 0.00058 -0.00005 0.00031 -0.00026 -0.00007 0.00027 -0.00020 0.00021 -0.00025 0.00004 -0.00015 0.00043 -0.00028 0.00005 0.00042 -0.00047 -0.00009 0.00017 -0.00008 -0.00042 0.00162 0.00031 -0.00144 0.00144 0.00236 0.00054 0.00235 0.00021 -0.00075 0.00031 -0.00066 0.00017 -0.00018 0.00007 -0.00028 -0.00012 -0.00022 -0.00003 -0.00014 0.00204 0.00006 0.00296 0.00098 -0.00262 -0.00356 -0.00067 -0.00161 -0.00003 -0.00006 0.00033 0.00031 -0.00005 -0.00007 0.00006 0.00004 -0.00005 -0.00007 -0.00003 -0.00005 0.00009 0.00011 0.00011 0.00013 -0.00147 -0.00337 0.00037 -0.00153 -0.00101 0.00070 -0.00042 -0.00040 -0.00007 0.00008 -0.00001 0.00061 0.00006 -0.00033 -0.00026 0.00000 -0.00029 0.00000 -0.00020 -0.00002 -0.00001 -0.00008 -0.00005 0.00004 -0.00013 0.00006 -0.00012 -0.00019 0.00025 0.00030 -0.00051 0.00021 0.00086 -0.00016 -0.00071 0.00023 0.00000 -0.00025 -0.00023 -0.00068 0.00090 -0.00017 -0.00107 0.00124 0.00003 0.00042 -0.00044 -0.00020 0.00050 -0.00030 0.00036 -0.00037 0.00001 -0.00004 0.00073 -0.00069 0.00020 0.00060 -0.00080 -0.00016 0.00032 -0.00015 0.00044 0.00153 0.00058 -0.00051 0.00142 0.00212 0.00073 0.00222 0.00022 -0.00035 0.00034 -0.00022 0.00028 -0.00016 0.00016 -0.00028 -0.00018 -0.00031 -0.00006 -0.00020 0.00188 0.00082 0.00242 0.00136 -0.00266 -0.00337 -0.00162 -0.00233 -0.00009 -0.00022 0.00038 0.00024 -0.00012 -0.00013 0.00003 0.00001 -0.00010 -0.00015 0.00004 -0.00002 0.00020 0.00025 0.00021 0.00026 -0.00181 -0.00337 -0.00067 -0.00223 2.40806 2.59175 2.57692 2.57675 2.58599 2.82972 2.69140 2.69568 2.87125 2.69611 2.66732 2.06246 2.65737 2.06901 2.67149 2.07021 2.67784 2.06992 2.07108 2.06494 2.67312 2.06882 2.06866 2.04198 2.02860 2.17567 2.03151 2.07577 2.09843 2.02749 2.15717 2.12605 2.10410 2.05255 2.09588 2.08184 2.10524 2.10700 2.06082 2.11535 2.10299 2.08694 2.09325 2.09382 2.09376 2.09560 2.09090 2.09670 2.09559 2.13778 2.05190 2.09349 2.12834 2.03733 2.11751 2.12523 2.03767 2.12029 3.08639 -0.02111 0.00239 -3.13660 -0.00035 -3.13604 -0.01874 3.12437 -3.04357 0.08192 0.07456 -3.08313 3.11296 -0.05117 -0.00462 3.11443 -3.11921 0.01846 0.00033 3.13800 -2.84675 0.26171 0.31034 -2.86438 0.02103 -3.12660 -3.08787 0.04768 0.00525 -3.13997 -3.11350 0.02446 0.00337 -3.13952 -3.13418 0.00612 -0.00152 3.14006 -3.13947 0.00211 -0.00279 3.13881 3.14011 -0.00148 0.01856 -3.12462 -3.12575 0.01425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000595 0.000082 0.007300 0.001578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.733078e-06 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 1 2 2 3 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 5 6 13 12 14 5 7 8 6 12 9 15 10 16 11 17 11 18 19 20 14 21 22 1.2748 1.3711 1.3639 1.3638 1.3685 1.4974 1.4242 1.4262 1.5194 1.4269 1.4116 1.0914 1.4064 1.0949 1.4138 1.0955 1.4171 1.0954 1.096 1.0927 1.4146 1.0947 1.0948 -DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 5 5 7 1 1 4 2 2 5 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 3 3 6 2 2 14 3 3 13 2 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 13 13 13 14 14 14 13 14 7 8 8 4 6 6 5 12 12 9 15 15 10 16 16 11 17 17 11 18 18 10 19 19 6 20 20 14 21 21 13 22 22 117.0074 116.2155 124.6397 116.4261 118.9208 120.1817 116.1757 123.637 121.8008 120.5564 117.617 120.098 119.3195 120.5702 120.7323 118.1377 121.1296 120.4907 119.5493 119.9597 119.978 119.9353 120.0866 119.7792 120.1531 120.0677 122.4884 117.5233 119.9877 121.9335 116.6959 121.3702 121.776 116.7317 121.4923 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 D41 D42 D43 D44 D45 D46 D47 13 13 6 6 14 14 12 12 7 7 8 8 5 5 8 8 5 5 7 7 1 1 4 4 2 2 5 5 4 4 15 15 4 4 16 16 7 7 17 17 8 8 18 18 2 2 21 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 6 6 13 13 12 12 14 14 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 5 12 14 21 6 20 13 22 1 6 1 6 9 15 9 15 10 16 10 16 2 12 2 12 3 20 3 20 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 3 22 3 176.8121 -1.2971 0.1037 -179.6849 -0.1018 -179.8037 -1.1158 178.8858 -174.3964 4.7137 4.2523 -176.6376 178.3434 -2.9228 -0.2741 178.4597 -178.7076 1.0755 0.0223 179.8053 -163.2143 14.9482 17.6429 -164.1946 1.3573 -178.9479 -176.8292 2.8656 0.3057 -179.8945 -178.4121 1.3877 0.2 -179.8739 -179.5765 0.3496 -0.0818 179.921 -179.8809 0.122 -0.1709 179.8263 179.9031 -0.0997 1.1671 -178.8347 -179.0542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:11,9,10,7,8,14,13,12,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:22O1N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s2s5;s4;s4;s7;s8;s9s10;s3s6;s2;s3s13;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.090116 0.000000 4.395257 2.804608 0.000000 2.339076 3.314871 4.623091 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 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 1.13251 0.85915 0.97746 0.86257 1.35856 1.07614 0.94189 0.43958 0.19639 0.34070 1.15977 0.83022 0.89625 0.74697 0.97561 0.84734 1.10931 0.02992 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0.51372 0.20363 0.51957 0.24213 0.51945 0.23929 0.51959 0.23880 0.51889 0.20194 0.51933 0.22390 0.51893 0.22511 -1.4535 3.3565 0.1846 3.6623 -64.3647 -82.4776 -84.5131 1.9149 6.4722 3.3226 12.7538 -5.3591 -7.3946 1.9149 6.4722 3.3226 -25.9059 22.2314 0.2307 -13.8488 8.7028 32.4037 3.9867 -6.4738 2.1268 9.3937 -2643.2568 -645.1493 -302.0169 35.4850 117.0084 -16.3523 -3.1746 22.7449 11.4346 -552.6869 -612.4898 -163.1780 30.2118 2.6188 -1.7700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:11,9,10,7,8,14,13,12,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:22O1N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s2s5;s4;s4;s7;s8;s9s10;s3s6;s2;s3s13;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.617118 0.000000 4.116225 2.856769 0.000000 2.405555 3.094588 5.088898 0.000000 1.274825 2.526671 3.798584 1.497379 0.000000 2.375400 1.371122 2.446702 2.659152 1.519370 0.000000 3.721226 2.968984 5.489835 1.424233 2.587470 3.151527 0.000000 2.779917 4.493229 6.276883 1.426171 2.485337 3.911492 2.454992 0.000000 4.860110 4.302785 6.892960 2.457145 3.862261 4.561861 1.411625 2.821968 0.000000 4.185125 5.463747 7.531474 2.462079 3.795235 5.114481 2.833880 1.406377 2.448859 0.000000 5.051474 5.389869 7.800837 2.843250 4.337677 5.381516 2.452914 2.444900 1.413796 1.417056 0.000000 2.763582 2.430076 1.363769 3.904811 2.520812 1.426895 4.534651 4.996456 5.939363 6.296790 6.698599 0.000000 4.690609 1.363870 2.431623 4.453262 3.750692 2.332059 4.241702 5.850689 5.509090 6.821299 6.680779 2.716052 0.000000 4.891243 2.429468 1.368487 5.285351 4.250277 2.734829 5.345893 6.615734 6.689250 7.737528 7.773027 2.319804 1.414623 0.000000 4.083644 2.224607 4.913170 2.177601 2.824296 2.815698 1.091408 3.442764 2.179678 3.925059 3.443875 4.178471 3.351060 4.555985 0.000000 2.393270 4.992175 6.341748 2.169210 2.635865 4.153610 3.437572 1.094874 3.916619 2.183742 3.445384 4.999602 6.305018 6.880987 4.334100 0.000000 5.838000 4.706883 7.413138 3.447243 4.754135 5.219343 2.172141 3.917490 1.095522 3.442215 2.178519 6.600840 5.756268 7.029734 2.507129 5.012122 0.000000 4.820065 6.502607 8.443855 3.453029 4.656658 6.060536 3.929277 2.171480 3.442443 1.095399 2.182717 7.164327 7.865106 8.732874 5.020425 2.519064 4.348798 0.000000 6.119053 6.393039 8.867938 3.939243 5.433371 6.458609 3.445123 3.437694 2.180986 2.183005 1.095994 7.784916 7.648827 8.789377 4.349354 4.353708 2.511422 2.515307 0.000000 2.438516 3.413762 2.105022 4.175522 2.707639 2.188288 5.061169 5.023348 6.420977 6.389999 6.993178 1.092699 3.808650 3.307966 4.900035 4.802833 7.192413 7.142477 8.083995 0.000000 5.653809 2.097654 3.423376 5.083696 4.620232 3.313680 4.595057 6.490845 5.702497 7.311927 6.977935 3.810782 1.094741 2.193618 3.588430 7.061987 5.751289 8.382526 7.861870 4.903361 0.000000 5.951232 3.421177 2.102147 6.362929 5.344176 3.829453 6.345268 7.704278 7.652354 8.807236 8.788406 3.303507 2.194910 1.094753 5.487926 7.973233 7.908239 9.812498 9.783225 4.195096 2.556435 0.000000 1.7968323 0.4003316 0.3302795 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= 155 155 155 155 155 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 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= 5050 NPrTT= 26424 LenC2= 4652 LenP2D= 16183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.63D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -607.685728936698 -607.727208175833 -0.041479239134 -607.747410107269 -0.020201931436 -607.549026431141 0.198383676128 -607.841024015046 -0.291997583905 -607.851810416203 -0.010786401156 -607.852920159898 -0.001109743696 -607.852970005083 -0.000049845185 -607.852985110713 -0.000015105630 -607.852985848464 -0.000000737751 -607.852982663604 0.000003184860 -607.852982603222 0.000000060382 -607.852982890326 -0.000000287103 -607.852982963981 -0.000000073656 -607.852982977827 -0.000000013846 -607.852982978639 -0.000000000811 -607.852982978703 -0.000000000065 -607.852982978715 -0.000000000011 -607.852982978712 0.000000000003 -607.852982979 19 6.060576479165e+02 -2.991368022791e+03 9.897211949243e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.71867797e-01 1.32053629e+00 7.26198794e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.004240138 -0.044234246 -0.001483270 0.006368911 0.005308683 0.027724093 0.011501077 0.005472441 -0.019032598 0.008877856 0.008754598 0.000437904 0.001576836 0.001437708 -0.000028695 -0.053726728 -0.015447115 0.013012599 0.000711535 0.017347193 -0.000076266 -0.015717103 -0.012647783 -0.000173041 0.001041657 0.011481436 0.000039766 -0.005943006 -0.008607230 -0.000148244 -0.010749484 0.008375447 0.000115779 0.021383062 0.010346751 -0.039280604 0.001537150 -0.002205091 0.029514144 0.019961959 0.009950747 -0.013489280 0.007785860 -0.000338687 0.000335665 0.005757243 -0.005177031 0.000050110 -0.000079422 0.006294529 0.000108694 -0.005265568 -0.003321570 -0.000049149 -0.005714501 0.003504726 0.000049355 -0.005217963 -0.002634068 -0.005751562 0.004596679 0.002078952 0.006726237 0.007073813 0.004259610 0.001398365 0.053726728 0.013510455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -607.875483675482 -607.875535494424 -0.000051818942 -607.875526969145 0.000008525279 -607.875537080989 -0.000010111843 -607.875561246729 -0.000024165740 -607.875561203832 0.000000042897 -607.875561421425 -0.000000217593 -607.875561538135 -0.000000116710 -607.875561574908 -0.000000036773 -607.875561575251 -0.000000000344 -607.875561575336 -0.000000000085 -607.875561575372 -0.000000000036 -607.875561575 12 6.049539630967e+02 -2.955267905158e+03 9.725178549224e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765897 -14.041080 -14.036621 -10.005351 -9.976953 -9.969741 -9.969198 -9.964286 -9.929356 -9.923985 -9.918344 -9.917906 -9.916951 -9.916611 -0.961739 -0.924955 -0.856719 -0.788705 -0.737116 -0.700584 -0.686084 -0.636246 -0.617951 -0.581222 -0.556174 -0.521799 -0.493808 -0.479572 -0.470186 -0.441072 -0.424629 -0.411735 -0.408291 -0.393680 -0.384275 -0.382499 -0.367327 -0.359651 -0.328022 -0.325325 -0.315122 -0.308395 -0.270590 -0.265266 -0.240551 -0.238033 -0.229628 -0.205896 -0.130274 -0.100655 -0.069630 -0.047292 -0.008156 0.056628 0.092634 0.099359 0.106079 0.109793 0.117595 0.125494 0.128233 0.138953 0.155615 0.161633 0.167223 0.189471 0.199811 0.203839 0.207435 0.233445 0.239739 0.252713 0.261341 0.266036 0.274517 0.278244 0.287281 0.301495 0.307192 0.314715 0.322054 0.329336 0.334963 0.340904 0.351948 0.362803 0.367985 0.368881 0.377364 0.381084 0.387439 0.393630 0.406638 0.417461 0.422984 0.431121 0.439972 0.453428 0.460160 0.471979 0.490086 0.504269 0.515095 0.526359 0.553198 0.573020 0.585008 0.605437 0.615590 0.622554 0.650146 0.655829 0.666931 0.703680 0.729799 0.753233 0.778448 0.797779 0.807730 0.836640 0.880180 0.894026 0.902254 0.908641 0.936181 0.973174 0.982959 0.987443 1.044912 1.068898 1.104530 1.127703 1.150714 1.190185 1.209940 1.293081 1.307417 1.318705 1.369233 1.477495 1.532134 1.660867 22.257430 22.363460 22.453983 22.528205 22.544446 22.580584 22.593427 22.634584 22.673432 22.682620 22.765741 31.459102 31.521637 41.534690 29.117096 22.045604 22.046420 15.955092 15.953619 15.955280 15.955096 15.953962 15.953945 15.956028 15.955493 15.955414 15.954463 15.954166 2.555307 1.838437 2.115553 1.513601 1.751631 1.653709 1.621126 1.754561 1.710054 1.655024 1.466721 1.571729 1.485964 1.255922 1.249022 1.427810 1.318296 1.298735 1.335471 1.375409 1.564706 1.328917 1.305284 1.907690 1.169923 1.461862 1.530209 1.442816 1.351741 1.936150 1.310715 1.223121 2.146204 2.131883 1.824043 1.745185 1.538679 1.396646 1.784788 2.029027 1.323845 1.574003 1.646341 1.382889 1.273636 1.211641 1.275613 1.406075 1.349907 1.498187 2.120477 1.590136 1.250394 1.280920 1.103781 1.142339 1.245228 1.817039 1.356189 1.573791 1.212852 1.489358 1.359250 2.274306 1.427457 1.911295 1.401334 1.746720 1.849071 1.475948 1.726065 1.848278 1.627243 1.497310 1.873047 1.650017 1.972768 1.983273 2.195601 2.082630 2.191706 1.785186 2.161869 1.642526 2.250538 1.824600 2.491545 2.028349 2.378932 2.597848 2.189535 2.261056 3.019997 2.724419 2.350085 2.440272 2.025208 1.970891 2.076503 2.791640 2.533623 2.571841 2.503329 2.694737 2.396186 2.355268 2.600288 2.696762 2.735987 2.760670 2.838517 2.873340 2.940708 2.772337 2.978505 2.875747 2.661438 2.708620 2.881023 2.725840 2.850711 2.833248 2.793324 3.184443 3.247885 3.020897 3.838805 5.150941 57.414620 57.407196 57.410447 57.408835 57.405855 57.391945 57.402661 57.391664 57.394721 57.388627 57.380234 80.071067 80.067595 105.844295 6.049539630967D+02 PT1382.100S 2017-07-11T19:20:01.000+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 N N C C C C C C C C C C C H H H H H H H H -0.184947 0.050546 0.031959 0.324932 0.032516 0.067284 -0.337614 -0.353152 -0.241433 -0.229001 -0.229533 -0.392283 -0.318383 -0.261930 0.245325 0.282646 0.238303 0.241256 0.241605 0.279170 0.256768 0.255967 0.00000 -9.96974 -9.96920 -9.96429 -9.92936 -9.92399 -9.91834 -9.91791 -9.91695 -9.91661 -0.96174 -0.92496 -0.85672 -0.78870 -0.73712 -0.70058 -0.68608 -0.63625 -0.61795 -0.58122 -0.55617 -0.52180 -0.49381 -0.47957 -0.47019 -0.44107 -0.42463 -0.41174 -0.40829 -0.39368 -0.38428 -0.38250 -0.36733 -0.35965 -0.32802 -0.32533 -0.31512 -0.30840 -0.27059 -0.26527 -0.24055 -0.23803 -0.22963 -0.20590 -0.13027 -0.10065 -0.06963 -0.04729 -0.00816 0.05663 0.09263 0.09936 0.10608 0.10979 0.11759 0.12549 0.12823 0.13895 0.15562 0.16163 0.16722 0.18947 0.19981 0.20384 0.20744 0.23344 0.23974 0.25271 0.26134 0.26604 0.27452 0.27824 0.28728 0.30150 0.30719 0.31472 0.32205 0.32934 0.33496 0.34090 0.35195 0.36280 0.36799 0.36888 0.37736 0.38108 0.38744 0.39363 0.40664 0.41746 0.42298 0.43112 0.43997 0.45343 0.46016 0.47198 0.49009 0.50427 0.51510 0.52636 0.55320 0.57302 0.58501 0.60544 0.61559 0.62255 0.65015 0.65583 0.66693 0.70368 0.72980 0.75323 0.77845 0.79778 0.80773 0.83664 0.88018 0.89403 0.90225 0.90864 0.93618 0.97317 0.98296 0.98744 1.04491 1.06890 1.10453 1.12770 1.15071 1.19018 1.20994 1.29308 1.30742 1.31871 1.36923 1.47750 1.53213 1.66087 22.25743 22.36346 22.45398 22.52820 22.54445 22.58058 22.59343 22.63458 22.67343 22.68262 22.76574 31.45910 31.52164 41.53469 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 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76590 -14.04108 -14.03662 -10.00535 -9.97695 -9.96974 -9.96920 -9.96429 -9.92936 -9.92399 -9.91834 -9.91791 -9.91695 -9.91661 -0.96174 -0.92496 -0.85672 -0.78870 -0.73712 -0.70058 -0.68608 -0.63625 -0.61795 -0.58122 -0.55617 -0.52180 -0.49381 -0.47957 -0.47019 -0.44107 -0.42463 -0.41174 -0.40829 -0.39368 -0.38428 -0.38250 -0.36733 -0.35965 -0.32802 -0.32533 -0.31512 -0.30840 -0.27059 -0.26527 -0.24055 -0.23803 -0.22963 -0.20590 -0.13027 -0.10065 -0.06963 -0.04729 -0.00816 0.05663 0.09263 0.09936 0.10608 0.10979 0.11759 0.12549 0.12823 0.13895 0.15562 0.16163 0.16722 0.18947 0.19981 0.20384 0.20744 0.23344 0.23974 0.25271 0.26134 0.26604 0.27452 0.27824 0.28728 0.30150 0.30719 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 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 1.13255 0.85914 0.97644 0.87242 1.35191 1.03501 0.97213 0.45507 0.23662 0.33013 1.15980 0.83024 0.89078 0.76991 1.07929 0.92054 0.91055 0.13122 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0.50984 0.21152 0.51542 0.25382 0.51535 0.25100 0.51537 0.25126 0.50873 0.20084 0.51358 0.23791 0.51302 0.23648 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 N N C C C C C C C C C C C H H H H H H H H -0.221428 -0.034853 0.010968 0.274818 0.057082 0.072663 -0.317949 -0.337155 -0.242834 -0.231695 -0.222741 -0.334042 -0.291473 -0.242057 0.294855 0.278635 0.230755 0.233647 0.233365 0.290433 0.248504 0.250501 0.00000 -2.62966423e-01 1.24842299e+00 6.02344794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6684 3.1732 1.5310 3.5861 -67.8303 -79.8807 -83.5390 5.4245 4.3417 1.1569 9.2530 -2.7974 -6.4557 5.4245 4.3417 1.1569 -50.3118 7.6860 16.9538 -3.6896 28.4187 36.0391 6.9156 -2.0454 18.6195 -3.0914 -3116.8671 -641.1004 -266.7780 187.9250 177.6798 49.9636 -130.9318 75.7873 -142.5325 -617.4129 -654.5273 -148.0346 -8.0294 20.6097 22.5958 0 -607.8755616 8.792E-9 1.584E-4 6.8794093,-2.0797724,-4.799637,4.0329658,3.2279363,0.8600974 C01 [X(C11H8N2O1)] -0.2629664 1.248423 0.6023448 @ 0.000100152 0.000548458 0.000227002 0.000213875 0.000201459 0.000226548 -0.000180982 0.000047891 0.000025691 0.000203931 0.000226515 0.000066885 -0.000109493 -0.000707676 -0.000298995 0.000065058 -0.000139914 -0.000308584 -0.000121257 0.000129678 0.000022276 -0.000321843 -0.000099059 -0.000011944 0.000034627 -0.000071572 -0.000027035 0.000071255 -0.000044230 -0.000020272 0.000065827 0.000003175 -0.000001030 0.000056174 0.000089053 0.000029308 -0.000220534 -0.000125158 -0.000030917 0.000068359 -0.000045335 0.000064429 0.000023158 -0.000068563 -0.000011772 0.000103090 0.000019853 -0.000008582 -0.000044225 -0.000010699 0.000000957 -0.000002830 0.000046206 0.000007723 0.000023227 0.000009639 0.000008750 -0.000058877 -0.000061741 0.000080299 0.000075886 -0.000007148 0.000010178 -0.000044581 0.000059169 -0.000050915 176.13049999999993 AuxInfo=1/0/N:11,9,10,7,8,14,13,12,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:22O1N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s2s5;s4;s4;s7;s8;s9s10;s3s6;s2;s3s13;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000137933 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H8N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:11,9,10,7,8,14,13,12,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:22O1N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s2s5;s4;s4;s7;s8;s9s10;s3s6;s2;s3s13;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13051.inp" -scrdir="/scratch/" chk=000137933-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 000137933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000704 0.000161 0.103093 0.036831 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.291394e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.9205214202 156 368 156 48 48 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 0 176.13049999999993 AuxInfo=1/0/N:11,9,10,7,8,14,13,12,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:22O1N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s2s5;s4;s4;s7;s8;s9s10;s3s6;s2;s3s13;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.617118 0.000000 4.116225 2.856770 0.000000 2.405555 3.094588 5.088898 0.000000 1.274825 2.526672 3.798585 1.497379 0.000000 2.375400 1.371122 2.446703 2.659152 1.519371 0.000000 3.721226 2.968984 5.489836 1.424233 2.587470 3.151527 0.000000 2.779917 4.493229 6.276883 1.426171 2.485336 3.911492 2.454990 0.000000 4.860110 4.302784 6.892960 2.457145 3.862261 4.561861 1.411624 2.821968 0.000000 4.185126 5.463747 7.531475 2.462079 3.795236 5.114481 2.833879 1.406378 2.448859 0.000000 5.051474 5.389869 7.800838 2.843250 4.337677 5.381515 2.452913 2.444900 1.413797 1.417056 0.000000 2.763581 2.430076 1.363769 3.904811 2.520812 1.426895 4.534651 4.996455 5.939362 6.296790 6.698599 0.000000 4.690609 1.363870 2.431624 4.453262 3.750692 2.332059 4.241703 5.850688 5.509090 6.821300 6.680779 2.716052 0.000000 4.891242 2.429467 1.368487 5.285351 4.250278 2.734828 5.345893 6.615734 6.689249 7.737528 7.773026 2.319804 1.414623 0.000000 4.083644 2.224607 4.913171 2.177601 2.824297 2.815699 1.091409 3.442764 2.179677 3.925060 3.443875 4.178471 3.351060 4.555985 0.000000 2.393270 4.992176 6.341748 2.169211 2.635865 4.153611 3.437571 1.094874 3.916619 2.183743 3.445384 4.999602 6.305018 6.880987 4.334100 0.000000 5.838000 4.706883 7.413139 3.447243 4.754135 5.219343 2.172142 3.917490 1.095521 3.442215 2.178518 6.600840 5.756268 7.029734 2.507129 5.012122 0.000000 4.820065 6.502608 8.443856 3.453029 4.656658 6.060536 3.929277 2.171481 3.442443 1.095399 2.182717 7.164327 7.865106 8.732873 5.020425 2.519064 4.348799 0.000000 6.119053 6.393040 8.867939 3.939244 5.433372 6.458609 3.445123 3.437695 2.180987 2.183004 1.095994 7.784916 7.648827 8.789377 4.349354 4.353708 2.511422 2.515308 0.000000 2.438515 3.413762 2.105022 4.175522 2.707639 2.188289 5.061169 5.023347 6.420977 6.390000 6.993177 1.092699 3.808651 3.307966 4.900036 4.802833 7.192414 7.142477 8.083995 0.000000 5.653809 2.097654 3.423376 5.083695 4.620232 3.313680 4.595058 6.490844 5.702496 7.311927 6.977935 3.810782 1.094741 2.193618 3.588430 7.061987 5.751289 8.382526 7.861870 4.903361 0.000000 5.951232 3.421178 2.102147 6.362929 5.344176 3.829453 6.345269 7.704278 7.652355 8.807237 8.788406 3.303508 2.194911 1.094753 5.487926 7.973233 7.908240 9.812498 9.783226 4.195096 2.556436 0.000000 C11H8N2O 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 0 176.13049999999993 AuxInfo=1/0/N:11,9,10,7,8,14,13,12,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:22O1N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s2s5;s4;s4;s7;s8;s9s10;s3s6;s2;s3s13;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7968323 0.4003316 0.3302794 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= 5050 NPrTT= 26424 LenC2= 4652 LenP2D= 16183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.63D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -607.714507689241 -607.722579411255 -0.008071722014 -607.687718048847 0.034861362408 -607.683119018022 0.004599030825 -607.865655513842 -0.182536495820 -607.873277901013 -0.007622387171 -607.875128511581 -0.001850610568 -607.875510467200 -0.000381955619 -607.875592228055 -0.000081760854 -607.875618832275 -0.000026604220 -607.875620464327 -0.000001632052 -607.875603591603 0.000016872724 -607.875603605572 -0.000000013969 -607.875603784055 -0.000000178483 -607.875603909228 -0.000000125173 -607.875603933223 -0.000000023995 -607.875603934538 -0.000000001315 -607.875603934605 -0.000000000066 -607.875603934617 -0.000000000012 -607.875603934628 -0.000000000011 -607.875603935 20 6.049537517948e+02 -2.955267465627e+03 9.725175884772e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929951. 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= 12246 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= 7.51D-15 1.45D-09 XBig12= 4.88D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.51D-15 1.45D-09 XBig12= 1.45D+02 1.93D+00. 66 vectors produced by pass 2 Test12= 7.51D-15 1.45D-09 XBig12= 7.64D-01 9.94D-02. 66 vectors produced by pass 3 Test12= 7.51D-15 1.45D-09 XBig12= 5.64D-04 2.54D-03. 53 vectors produced by pass 4 Test12= 7.51D-15 1.45D-09 XBig12= 1.15D-07 4.24D-05. 13 vectors produced by pass 5 Test12= 7.51D-15 1.45D-09 XBig12= 1.66D-11 4.39D-07. 2 vectors produced by pass 6 Test12= 7.51D-15 1.45D-09 XBig12= 2.70D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 332 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.900 -0.056 141.190 1.745 0.553 53.684 375.119 11.914 351.227 7.352 1.086 83.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT886.500S 2017-07-11T19:24:03.000+02:00 -18.76589 -14.04109 -14.03663 -10.00535 -9.97695 -9.96975 -9.96920 -9.96429 -9.92936 -9.92399 -9.91835 -9.91791 -9.91696 -9.91662 -0.96174 -0.92496 -0.85672 -0.78871 -0.73711 -0.70059 -0.68609 -0.63625 -0.61795 -0.58122 -0.55618 -0.52180 -0.49381 -0.47958 -0.47019 -0.44107 -0.42463 -0.41174 -0.40830 -0.39368 -0.38428 -0.38250 -0.36733 -0.35965 -0.32803 -0.32533 -0.31512 -0.30840 -0.27058 -0.26527 -0.24056 -0.23804 -0.22963 -0.20590 -0.13027 -0.10065 -0.06963 -0.04729 -0.00816 0.05663 0.09262 0.09934 0.10606 0.10979 0.11758 0.12548 0.12823 0.13895 0.15561 0.16163 0.16722 0.18947 0.19979 0.20383 0.20741 0.23344 0.23968 0.25271 0.26129 0.26602 0.27451 0.27823 0.28728 0.30148 0.30715 0.31471 0.32208 0.32932 0.33493 0.34089 0.35194 0.36271 0.36798 0.36887 0.37733 0.38107 0.38741 0.39360 0.40662 0.41748 0.42297 0.43110 0.43999 0.45346 0.46015 0.47197 0.49009 0.50427 0.51508 0.52636 0.55317 0.57304 0.58501 0.60543 0.61561 0.62255 0.65004 0.65586 0.66694 0.70369 0.72982 0.75325 0.77846 0.79779 0.80772 0.83666 0.88017 0.89403 0.90227 0.90865 0.93616 0.97317 0.98294 0.98743 1.04483 1.06892 1.10451 1.12772 1.15068 1.19019 1.20994 1.29306 1.30742 1.31871 1.36923 1.47750 1.53213 1.66087 22.25743 22.36345 22.45398 22.52820 22.54444 22.58058 22.59342 22.63458 22.67343 22.68261 22.76573 31.45910 31.52163 41.53469 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 N N C C C C C C C C C C C H H H H H H H H -0.221460 -0.034739 0.011007 0.274867 0.057125 0.072547 -0.317951 -0.337161 -0.242813 -0.231614 -0.222783 -0.334017 -0.291541 -0.242067 0.294797 0.278616 0.230742 0.233604 0.233397 0.290420 0.248517 0.250507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.221460 -0.034739 0.011007 0.274867 0.057125 0.072547 -0.023155 -0.058545 -0.012071 0.001990 0.010614 -0.043597 -0.043024 0.008440 0.00000 -3.44376263e-01 -1.36719808e+00 5.32100238e-02 2.05899605e+02 -5.61933936e-02 1.41190282e+02 1.74518238e+00 5.52621415e-01 5.36836531e+01 -0.0002 0.0006 0.0006 6.9462 7.7577 10.7885 20.8074 35.1215 114.6443 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 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