Gaussian 09 GINC-KIMIK2069 CBGUSER 000280850 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 157.08706099999995 0 1 AuxInfo=1/0/N:6,7,9,8,5,4,3,2,1/E:(1,2)/CRV:6.1,8.4/rA:21SP4OO1NCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s1;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24600.inp" -scrdir="/scratch/" chk=000280850.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000280850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 31 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 8 3 4 5 9 6 7 10 11 12 13 14 15 16 17 18 19 20 21 2.0995 1.8236 1.6581 1.4829 1.7572 1.4441 1.4908 1.4938 1.1039 1.1064 1.1055 1.1052 1.1064 1.1044 1.0968 1.0967 1.1035 1.1006 1.0969 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 6 5 5 5 10 10 11 5 5 5 13 13 14 1 1 1 16 16 17 3 3 3 19 19 20 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 3 4 5 4 5 5 9 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 100.2361 106.0906 113.2615 101.8629 110.3411 104.1816 119.8509 117.2949 112.5847 110.1582 111.7295 115.502 110.1916 108.8689 108.7545 107.164 105.8923 108.5014 110.7257 115.1598 106.5304 107.3466 108.1873 110.61 107.6876 113.1101 109.0699 108.17 108.1038 102.0981 112.5724 110.4503 110.075 109.6762 111.5607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 2 7 7 7 2 2 2 6 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 8 8 8 3 3 3 5 5 5 5 5 5 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 3 4 5 16 17 18 9 9 9 6 7 6 7 6 7 19 20 21 10 11 12 10 11 12 13 14 15 13 14 15 98.3331 -22.8511 -152.9349 -89.0738 151.8277 32.4408 50.6527 173.6983 -56.4191 65.2212 -169.34 175.4145 -59.1467 -60.6403 64.7985 170.3552 52.3682 -73.065 59.2634 -64.4456 179.8315 -65.3167 170.9743 55.2514 169.1013 52.524 -70.5985 -64.9749 178.4477 55.3253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 126 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 21 21 21 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= 3741 NPrTT= 17614 LenC2= 3582 LenP2D= 11563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.66D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00277 0.00346 0.00470 0.00717 0.01061 0.01133 0.02040 0.06986 0.07012 0.07355 0.07393 0.08644 0.10012 0.10087 0.10282 0.10679 0.11455 0.12365 0.13624 0.15869 0.15935 0.15977 0.16000 0.16008 0.16025 0.16078 0.16229 0.16319 0.16687 0.16980 0.17757 0.19351 0.20542 0.21698 0.22330 0.24423 0.25016 0.26316 0.29001 0.32828 0.33002 0.33022 0.33095 0.33163 0.33205 0.33261 0.33393 0.33661 0.33899 0.33960 0.34034 0.34122 0.34165 0.39407 0.41635 0.75273 RFO step: Lambda=-1.30079313D-07. 1 2 3 0.00219420 0.00000261 0.00000000 0.00000207 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 4.37535 3.58252 3.29105 3.01969 3.30127 2.79313 2.79375 2.80066 2.09752 2.08371 2.08970 2.09012 2.08187 2.09743 2.07642 2.07796 2.08739 2.07929 2.09021 2.08842 1.68311 1.89165 1.95239 1.78334 1.92254 1.76518 2.12904 2.06875 2.08719 2.07496 1.99898 1.95667 1.92242 1.89788 1.90183 1.89571 1.88794 1.89825 1.92259 1.95188 1.89962 1.89508 1.89560 1.90213 1.87647 1.88723 1.94201 1.92910 1.92517 1.82873 1.94206 1.92706 1.92565 1.92524 1.91387 1.92571 -0.19728 -2.50294 -1.92654 2.24972 0.17118 0.67001 2.81123 -1.19709 0.94709 -2.73279 2.89830 -0.78158 -1.24727 1.35603 3.13586 1.05490 -1.07454 1.58223 -0.53859 -2.60463 -1.04334 3.11902 1.05298 2.58080 0.50023 -1.60958 -1.07294 3.12967 1.01986 0.00005 -0.00004 -0.00005 -0.00024 0.00004 0.00005 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00043 0.00001 -0.00022 -0.00043 0.00033 0.00033 0.00018 0.00006 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00007 0.00034 -0.00052 -0.00005 0.00035 -0.00028 0.00021 -0.00009 -0.00065 -0.00018 -0.00012 0.00016 -0.00007 -0.00006 0.00010 0.00003 -0.00017 -0.00026 -0.00007 0.00013 -0.00001 0.00005 0.00015 -0.00018 0.00017 -0.00006 0.00002 0.00011 -0.00006 -0.00010 -0.00015 -0.00010 0.00006 0.00006 0.00022 0.00119 0.00085 0.00097 -0.00282 -0.00284 -0.00283 -0.00136 -0.00157 -0.00130 0.00163 -0.00035 0.00189 -0.00009 0.00225 0.00026 0.00012 0.00019 0.00009 -0.00152 -0.00170 -0.00142 0.00039 0.00021 0.00049 0.00240 0.00261 0.00238 0.00035 0.00056 0.00033 0.00011 -0.00016 -0.00004 -0.00005 0.00003 0.00001 -0.00007 0.00007 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 0.00015 0.00004 -0.00008 0.00008 -0.00012 0.00018 0.00001 -0.00009 -0.00006 0.00001 0.00001 0.00003 0.00011 0.00002 -0.00002 0.00006 0.00003 -0.00004 -0.00005 -0.00001 0.00011 -0.00002 0.00001 -0.00004 -0.00005 0.00001 -0.00003 -0.00003 0.00004 0.00003 -0.00002 0.00069 0.00055 0.00070 0.00077 0.00069 0.00070 -0.00107 -0.00104 -0.00103 0.00024 0.00038 0.00020 0.00033 0.00037 0.00051 0.00019 0.00015 0.00022 -0.00053 -0.00044 -0.00054 -0.00072 -0.00063 -0.00073 0.00019 0.00016 0.00020 0.00028 0.00025 0.00028 0.00054 -0.00015 -0.00026 -0.00048 0.00036 0.00033 0.00010 0.00014 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00005 0.00006 0.00030 -0.00055 -0.00009 0.00050 -0.00024 0.00013 -0.00001 -0.00078 0.00000 -0.00012 0.00007 -0.00013 -0.00005 0.00011 0.00007 -0.00006 -0.00023 -0.00008 0.00019 0.00002 0.00001 0.00010 -0.00019 0.00028 -0.00008 0.00003 0.00007 -0.00011 -0.00010 -0.00018 -0.00013 0.00010 0.00010 0.00019 0.00188 0.00141 0.00167 -0.00206 -0.00215 -0.00213 -0.00244 -0.00261 -0.00233 0.00187 0.00003 0.00209 0.00024 0.00262 0.00077 0.00032 0.00035 0.00031 -0.00206 -0.00215 -0.00196 -0.00033 -0.00042 -0.00024 0.00260 0.00277 0.00257 0.00064 0.00081 0.00062 4.37589 3.58236 3.29079 3.01921 3.30164 2.79346 2.79385 2.80080 2.09752 2.08373 2.08969 2.09009 2.08183 2.09744 2.07643 2.07797 2.08741 2.07928 2.09019 2.08837 1.68317 1.89194 1.95184 1.78326 1.92304 1.76494 2.12917 2.06874 2.08641 2.07496 1.99886 1.95673 1.92229 1.89782 1.90193 1.89577 1.88788 1.89801 1.92250 1.95207 1.89964 1.89510 1.89570 1.90195 1.87675 1.88714 1.94204 1.92917 1.92506 1.82863 1.94188 1.92693 1.92575 1.92534 1.91407 1.92758 -0.19587 -2.50127 -1.92859 2.24757 0.16906 0.66757 2.80862 -1.19942 0.94896 -2.73277 2.90039 -0.78134 -1.24466 1.35680 3.13618 1.05525 -1.07423 1.58017 -0.54074 -2.60660 -1.04367 3.11860 1.05274 2.58340 0.50300 -1.60700 -1.07231 3.13048 1.02048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000031 0.005912 0.002195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.901618e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 8 3 4 5 9 6 7 10 11 12 13 14 15 16 17 18 19 20 21 2.3153 1.8958 1.7416 1.598 1.747 1.4781 1.4784 1.482 1.11 1.1027 1.1058 1.106 1.1017 1.1099 1.0988 1.0996 1.1046 1.1003 1.1061 1.1051 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 2 1 1 1 3 3 4 2 2 2 6 5 5 5 10 10 11 5 5 5 13 13 14 1 1 1 16 16 17 3 3 3 19 19 20 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 3 4 5 4 5 5 9 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 96.435 108.3833 111.8636 102.178 110.1535 101.1373 121.9851 118.5308 119.5872 118.8867 114.5329 112.1087 110.1464 108.7403 108.9666 108.616 108.1713 108.7616 110.156 111.8346 108.8402 108.5803 108.6102 108.9841 107.5138 108.1301 111.269 110.5294 110.3039 104.7783 111.2716 110.4123 110.3317 110.3083 109.6568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 8 8 8 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 2 7 7 7 2 2 2 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 2 2 2 8 8 8 3 3 3 5 5 5 5 5 5 9 9 9 6 6 6 6 6 6 7 7 7 7 7 3 4 5 16 17 18 9 9 9 6 7 6 7 6 7 19 20 21 10 11 12 10 11 12 13 14 15 13 14 110.3348 -11.3034 -143.4078 -110.3824 128.8992 9.808 38.3887 161.0714 -68.5881 54.264 -156.5775 166.0604 -44.7811 -71.4636 77.6949 179.6715 60.4416 -61.5668 90.6551 -30.859 -149.2343 -59.7791 178.7068 60.3314 147.8692 28.6611 -92.222 -61.4751 179.3168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 157.08706099999995 AuxInfo=1/0/N:6,7,9,8,5,4,3,2,1/E:(1,2)/CRV:6.1,8.4/rA:21SP4OO1NCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s1;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.099550 0.000000 3.014473 1.658084 0.000000 3.011032 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0.49460 1.10357 0.32266 -0.48507 -0.26394 -0.35560 -0.06225 0.10697 0.18725 -0.40527 0.15660 -0.16938 -0.29508 0.20921 0.05128 -0.17196 -0.18575 0.00410 0.00177 0.05860 -0.18434 -0.28766 -0.13186 -0.09574 0.46234 -0.07706 -0.13997 0.30516 -0.40174 0.55402 0.42752 -0.44141 -0.63714 -0.99641 0.10584 0.46516 -0.49215 0.19039 0.48735 0.40117 -0.64369 1.24876 -0.92000 0.10830 1.10854 1.34191 0.63370 -0.06414 0.22584 -0.03269 -0.25886 -0.04895 0.03463 0.02972 0.04204 0.03540 0.09535 0.07784 0.00343 -0.16420 -0.09721 0.00590 -0.03587 0.01094 0.02261 0.01895 0.01655 0.00065 -0.00003 -0.00003 -0.00015 -0.00002 0.00001 -0.00059 0.00010 -0.00002 0.00005 -0.00039 -0.00036 -0.00018 -0.00006 -0.00037 -0.00028 -0.00008 0.00015 0.01648 -0.01288 -0.00358 -0.00168 0.05838 0.06906 -0.07677 -0.00540 0.07441 -0.09386 -0.04616 -0.08277 0.03985 -0.12912 -0.10748 -0.02644 0.05564 -0.00584 0.03744 0.03303 0.02686 0.07095 -0.04792 -0.06869 0.12617 0.02417 -0.00198 0.01060 0.01418 -0.01856 0.00260 0.02260 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0.03040 0.07937 -0.04308 -0.07198 0.13177 0.02981 0.05434 0.00219 0.07277 -0.04657 0.00453 0.10214 -0.08912 -0.52941 -0.73378 0.47001 -0.13935 -0.60797 0.60174 0.08086 0.52845 0.17460 1.02348 -0.82921 -0.40368 0.30956 -0.50166 -0.95831 0.15764 -0.02415 0.03590 -0.10536 0.17119 -0.36230 0.09706 0.60822 0.01497 -0.38551 0.31760 0.58076 0.02119 -0.02418 0.03206 0.05789 0.12282 -0.16125 -0.05784 0.30961 0.06279 0.57986 0.29252 -0.16396 0.22385 -0.23256 0.71963 0.13580 -0.12078 -0.68603 -0.93890 0.06672 1.06076 -0.02486 0.97714 0.24663 0.79329 0.55242 -0.19739 1.22963 -1.02263 -0.48365 0.28395 -0.94197 -0.31635 -0.07403 0.01766 0.00583 -0.01075 -0.02970 -0.06261 0.02276 -0.15990 0.01128 0.09307 -0.09608 -0.17578 -0.09206 0.01841 -0.03221 -0.02083 0.00752 0.00983 0.02016 -0.01740 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74104 1.22735 0.97737 1.00865 1.07194 0.85401 1.79251 1.80816 1.79676 0.21115 0.20939 0.21096 0.63278 0.82339 0.67921 0.41071 0.88983 0.62857 0.74224 1.22730 0.95400 1.02645 1.00225 0.40026 1.83176 1.83003 1.83394 0.16428 0.16535 0.16399 0.60035 0.56522 0.60632 0.36455 0.31306 0.24508 1.13234 0.85944 0.93187 0.94797 1.31466 1.02852 1.09991 0.52321 0.27584 0.36178 1.13253 0.85916 0.95421 0.99991 1.18203 1.16452 1.04694 0.46718 0.45422 0.32975 1.15951 0.83081 0.82712 0.82466 0.90178 0.96384 1.12327 0.15516 0.20589 0.42662 1.17427 0.81437 0.73126 0.69115 0.95537 0.77356 0.94878 0.21462 0.07618 0.21172 1.17427 0.81435 0.73065 0.69521 0.83221 0.92836 0.91717 0.12833 0.19546 0.18839 1.17420 0.81439 0.72294 0.82457 0.85692 0.95240 0.91809 0.15419 0.23804 0.19090 1.17432 0.81436 0.74861 0.66775 0.98427 0.88910 0.77739 0.19767 0.16082 0.09295 0.51081 0.24954 0.50749 0.23406 0.51032 0.25733 0.51055 0.25156 0.50940 0.23695 0.51062 0.24717 0.50911 0.21458 0.50698 0.22719 0.49815 0.19126 0.51298 0.24778 0.51341 0.23976 0.51238 0.24623 1.0387 0.1023 2.5922 2.7944 -58.9408 -65.5269 -80.6298 1.1371 -0.4614 1.5750 9.4250 2.8389 -12.2640 1.1371 -0.4614 1.5750 27.5982 -2.1334 -12.2215 13.4905 -13.3471 -10.9044 19.0756 -1.4624 3.3531 -2.9424 -1036.3868 -632.1690 -404.9216 -13.3624 34.1698 -37.4477 20.6459 23.9964 0.6284 -287.0032 -255.7813 -176.0233 -4.3215 6.4958 -16.1747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.08706099999995 AuxInfo=1/0/N:6,7,9,5,4,3,2;8,1/E:(1,2);/CRV:5.1;2.1/rA:21S1POO1NCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315335 0.000000 3.307130 1.741550 0.000000 3.266470 1.597953 2.739358 0.000000 3.181058 1.746959 2.694478 2.926207 0.000000 3.488472 2.790679 4.092865 3.664223 1.478388 0.000000 4.572326 2.783843 3.048285 3.704450 1.482047 2.490302 0.000000 1.895785 3.152564 4.232283 3.165664 4.474300 4.702874 5.820731 0.000000 3.484102 2.770671 1.478062 4.075582 3.279500 4.579818 3.616848 4.790050 0.000000 4.293901 3.318356 4.706701 3.750437 2.157044 1.109962 2.790561 5.186978 5.419540 0.000000 2.812067 2.842856 4.331896 3.664925 2.127061 1.102652 3.434886 3.944978 4.759143 1.800954 0.000000 4.137020 3.661702 4.703861 4.707617 2.111624 1.105823 2.741252 5.568624 4.912535 1.799585 1.788633 0.000000 5.092732 3.652546 3.803190 4.739459 2.115240 2.751524 1.106043 6.551086 3.998737 3.159917 3.740457 2.537745 0.000000 4.777179 2.820148 2.453666 3.709472 2.129642 3.433400 1.101680 5.960780 3.044207 3.789019 4.248057 3.740474 1.795553 0.000000 5.261472 3.320276 3.791116 3.803936 2.156841 2.777259 1.109910 6.276511 4.595009 2.617518 3.788057 3.126536 1.799318 1.796116 0.000000 2.481256 3.788400 4.484111 3.815953 5.250994 5.648069 6.528395 1.098795 4.896316 6.197220 4.928452 6.469904 7.257194 6.518060 7.058839 0.000000 2.461264 3.950225 5.211495 3.910724 5.023185 4.934759 6.441456 1.099611 5.725798 5.344697 4.018432 5.758082 7.109796 6.729070 6.833975 1.814681 0.000000 2.473336 2.807238 3.980837 2.313281 4.257054 4.577512 5.481378 1.104599 4.856869 4.872396 3.985364 5.569002 6.342529 5.588420 5.781796 1.810736 1.808932 0.000000 4.514455 3.666003 2.055492 4.776374 4.188944 5.560816 4.236329 5.665516 1.100314 6.342336 5.820012 5.860690 4.583697 3.439352 5.160846 5.641863 6.656721 5.673406 0.000000 3.699136 3.032801 2.143440 4.518091 2.915069 4.108567 3.126835 5.284533 1.106092 5.016650 4.409615 4.215430 3.232064 2.730518 4.206948 5.545570 6.100507 5.401024 1.811041 0.000000 2.967290 3.028120 2.132001 4.309522 3.777317 4.886408 4.436785 4.244385 1.105144 5.802406 4.817167 5.243036 4.805113 4.019239 5.414702 4.198016 5.156400 4.529313 1.810004 1.807532 0.000000 1.3750018 0.9040249 0.7735636 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 17614 LenC2= 3561 LenP2D= 11384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.83D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1103.05817693512 -1102.68272438351 0.375452551616 -1103.25471288712 -0.571988503607 -1103.37712219530 -0.122409308189 -1103.44100518337 -0.063882988061 -1103.44834921404 -0.007344030678 -1103.44931358017 -0.000964366124 -1103.44945293279 -0.000139352623 -1103.44947459845 -0.000021665663 -1103.44947967172 -0.000005073261 -1103.44949578126 -0.000016109547 -1103.44949570457 0.000000076693 -1103.44949587630 -0.000000171727 -1103.44949603514 -0.000000158841 -1103.44949604229 -0.000000007147 -1103.44949604267 -0.000000000385 -1103.44949604272 -0.000000000049 -1103.44949604270 0.000000000018 -1103.44949604 18 1.100488609322e+03 -4.063970780513e+03 1.132521709651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.08646415e-01 4.02675244e-02 1.01984358e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 15 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019304049 -0.013186680 0.052382561 0.029523083 0.019511995 0.064320109 0.005648720 0.022351168 -0.008912698 -0.014811706 -0.048117752 -0.111960722 0.009194601 -0.005627221 -0.011106544 0.002877097 -0.004426553 0.016263839 0.011175381 0.009581427 0.008322612 -0.019626419 -0.005783666 -0.017424369 -0.001610891 0.025726908 0.000251414 -0.001155976 0.001436946 -0.006003666 -0.000232399 0.001882889 -0.003360382 0.000486427 0.003235063 -0.000493772 -0.000757244 -0.001217225 0.001321233 -0.002169989 -0.002651992 -0.000368859 -0.003340240 -0.003814300 -0.003083077 -0.001309923 0.002170329 0.000066631 -0.000396285 -0.001693677 0.003182632 0.005153787 0.001458654 0.001894507 0.000082689 0.003171058 0.006303490 0.002538735 -0.002551953 0.003886838 -0.001965398 -0.001455420 0.004518223 0.111960722 0.020639647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1103.48337914989 -1103.48339389367 -0.000014743781 -1103.48339075046 0.000003143214 -1103.48339420960 -0.000003459143 -1103.48339431534 -0.000000105735 -1103.48339432577 -0.000000010437 -1103.48339432717 -0.000000001393 -1103.48339432723 -0.000000000064 -1103.48339432725 -0.000000000022 -1103.48339432725 0.000000000009 -1103.48339433 10 1.099545346482e+03 -4.006290137663e+03 1.104382025438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 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 -88.096726 -76.487581 -18.792590 -18.745426 -14.029062 -9.951263 -9.933804 -9.931385 -9.920297 -7.696830 -6.458421 -5.719811 -5.715891 -5.706151 -4.675281 -4.674295 -4.673709 -0.950213 -0.881741 -0.844065 -0.710742 -0.659589 -0.649385 -0.613521 -0.579210 -0.510285 -0.459469 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22.049312 15.959172 15.958431 15.958434 15.956633 18.393827 15.606965 17.454777 17.460916 17.474062 14.673871 14.670180 14.676082 2.529751 2.679340 2.028159 1.901564 1.453205 1.760126 1.689249 1.831164 1.976650 1.539923 1.430876 1.108011 1.462233 1.307469 1.143405 0.997039 1.341851 1.036795 1.834662 1.307399 1.488703 1.904136 2.133661 2.085709 2.184162 2.174085 1.865862 1.817917 3.005663 2.419701 2.115453 2.337854 2.074004 1.812847 1.330847 1.292342 1.338653 1.165483 1.239479 0.965008 1.034234 1.152834 1.248681 1.133661 1.252871 1.305697 1.325364 1.504179 1.227308 1.596075 1.336016 1.526237 1.508906 1.236950 1.622324 1.661505 1.736335 1.297552 2.586166 2.639425 2.321721 2.538263 2.318616 2.736223 2.553411 2.629261 2.592565 2.424394 2.546784 2.554327 2.672517 2.690209 2.686891 2.666198 2.801288 2.804556 3.025928 2.771613 2.909930 2.990413 2.855192 2.867544 2.837251 2.719678 2.646570 2.539512 2.613501 2.667281 2.629179 2.645895 2.643080 2.684428 2.600055 3.822092 4.927583 5.108113 11.485335 11.468583 11.533208 13.858742 13.837001 13.864475 25.454067 29.685361 57.390110 57.389500 57.392380 57.396116 80.073328 105.852337 105.849134 431.434899 495.120461 1.099545346482D+03 PT967.600S 2018-03-24T08:48:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S P O O N C C C C H H H H H H H H H H H H 0.026241 0.963581 -0.475554 -0.590461 -0.418645 -0.591286 -0.604395 -0.846648 -0.507224 0.239645 0.258447 0.232358 0.237891 0.253652 0.242214 0.276310 0.265827 0.310596 0.239235 0.246828 0.241387 0.00000 -9.95126 -9.93380 -9.93139 -9.92030 -7.69683 -6.45842 -5.71981 -5.71589 -5.70615 -4.67528 -4.67430 -4.67371 -0.95021 -0.88174 -0.84407 -0.71074 -0.65959 -0.64939 -0.61352 -0.57921 -0.51029 -0.45947 -0.43670 -0.42107 -0.40632 -0.40211 -0.39612 -0.38320 -0.37820 -0.36151 -0.34826 -0.34546 -0.34196 -0.31176 -0.28634 -0.25739 -0.24187 -0.23912 -0.21576 -0.20424 -0.08463 -0.01529 -0.00669 0.02002 0.06776 0.08281 0.08466 0.09595 0.10885 0.11907 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125 126 127 128 129 130 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 -88.09673 -76.48758 -18.79259 -18.74543 -14.02906 -9.95126 -9.93380 -9.93139 -9.92030 -7.69683 -6.45842 -5.71981 -5.71589 -5.70615 -4.67528 -4.67430 -4.67371 -0.95021 -0.88174 -0.84407 -0.71074 -0.65959 -0.64939 -0.61352 -0.57921 -0.51029 -0.45947 -0.43670 -0.42107 -0.40632 -0.40211 -0.39612 -0.38320 -0.37820 -0.36151 -0.34826 -0.34546 -0.34196 -0.31176 -0.28634 -0.25739 -0.24187 -0.23912 -0.21576 -0.20424 -0.08463 -0.01529 -0.00669 0.02002 0.06776 0.08281 0.08466 0.09595 0.10885 0.11907 0.13059 0.14337 0.15533 0.16181 0.16517 0.17087 0.18166 0.18488 0.18977 0.20154 0.22123 0.23605 0.24994 0.25190 0.26623 0.27509 0.28062 0.30227 0.31345 0.33922 0.34979 0.35916 0.44551 0.49056 0.49392 0.52170 0.55681 0.56998 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-0.571050 -0.833535 -0.488329 0.228179 0.247118 0.229897 0.228873 0.259062 0.233381 0.268720 0.263618 0.319801 0.243991 0.232320 0.242675 0.00000 6.79696577e-01 2.75450263e-02 1.23807648e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7276 0.0700 3.1469 3.5906 -60.3543 -65.3163 -80.9363 1.3582 -0.7591 2.4668 8.5147 3.5527 -12.0673 1.3582 -0.7591 2.4668 35.4043 -3.4542 -1.9273 15.1916 -13.5314 -6.6216 26.9998 -1.7381 6.8525 -1.1180 -1118.0854 -662.8562 -459.4511 -33.2390 41.5514 -51.7005 31.6927 34.8906 6.6884 -310.7509 -277.6927 -194.9940 -0.0009 8.7510 -23.3741 0 -1103.4833943 2.638E-9 5.462E-5 6.330451,2.6413216,-8.9717726,1.0097882,-0.5643686,1.8340044 C01 [X(C4H12N1O2P1S1)] 0.6796966 0.027545 1.2380765 @ -0.000072895 -0.000020534 0.000000141 -0.000075379 -0.000003424 -0.000292246 0.000041715 -0.000084507 -0.000031288 0.000043524 0.000055367 0.000234101 0.000029514 0.000021460 0.000041216 0.000005367 -0.000010435 -0.000002055 0.000025643 0.000017710 -0.000032928 0.000046380 -0.000009907 0.000063047 -0.000032479 0.000047739 0.000063179 0.000005072 0.000004685 -0.000000685 0.000006009 0.000010163 0.000008322 0.000009591 0.000012273 -0.000002065 -0.000007017 0.000003008 -0.000007385 -0.000008653 -0.000000794 0.000001402 -0.000000971 0.000005559 -0.000009765 -0.000000304 -0.000004702 0.000016501 -0.000002298 -0.000016021 -0.000004126 0.000002766 -0.000017117 0.000003569 -0.000010364 -0.000004266 -0.000015065 0.000001140 -0.000002440 -0.000018753 -0.000006360 -0.000003817 -0.000015117 157.08706099999995 AuxInfo=1/0/N:6,7,9,5,4,3,2;8,1/E:(1,2);/CRV:5.1;2.1/rA:21S1POO1NCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000280850 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C4H12NO2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.08706099999995 0 1 AuxInfo=1/0/N:6,7,9,5,4,3,2;8,1/E:(1,2);/CRV:5.1;2.1/rA:21S1POO1NCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25254.inp" -scrdir="/scratch/" chk=000280850-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000280850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 31 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000304 0.000085 0.073327 0.021993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.153906e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 698.8793941291 130 288 130 45 45 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 21 21 21 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 0 157.08706099999995 AuxInfo=1/0/N:6,7,9,5,4,3,2;8,1/E:(1,2);/CRV:5.1;2.1/rA:21S1POO1NCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315335 0.000000 3.307129 1.741550 0.000000 3.266470 1.597952 2.739358 0.000000 3.181058 1.746959 2.694478 2.926207 0.000000 3.488471 2.790679 4.092865 3.664223 1.478388 0.000000 4.572325 2.783844 3.048285 3.704450 1.482048 2.490302 0.000000 1.895786 3.152564 4.232283 3.165664 4.474300 4.702875 5.820731 0.000000 3.484103 2.770671 1.478062 4.075582 3.279500 4.579818 3.616848 4.790051 0.000000 4.293900 3.318356 4.706701 3.750437 2.157044 1.109962 2.790560 5.186979 5.419540 0.000000 2.812067 2.842857 4.331896 3.664925 2.127060 1.102652 3.434886 3.944979 4.759143 1.800955 0.000000 4.137020 3.661702 4.703861 4.707617 2.111624 1.105823 2.741253 5.568625 4.912535 1.799585 1.788633 0.000000 5.092731 3.652546 3.803190 4.739458 2.115240 2.751524 1.106044 6.551086 3.998736 3.159916 3.740456 2.537745 0.000000 4.777178 2.820148 2.453666 3.709472 2.129643 3.433400 1.101680 5.960780 3.044206 3.789019 4.248057 3.740474 1.795553 0.000000 5.261472 3.320277 3.791116 3.803936 2.156842 2.777259 1.109910 6.276511 4.595009 2.617517 3.788057 3.126536 1.799319 1.796117 0.000000 2.481256 3.788400 4.484111 3.815953 5.250994 5.648069 6.528395 1.098794 4.896316 6.197220 4.928452 6.469904 7.257194 6.518060 7.058839 0.000000 2.461264 3.950225 5.211495 3.910725 5.023185 4.934760 6.441456 1.099611 5.725798 5.344698 4.018433 5.758083 7.109796 6.729070 6.833975 1.814681 0.000000 2.473336 2.807237 3.980837 2.313281 4.257054 4.577512 5.481378 1.104599 4.856869 4.872396 3.985364 5.569002 6.342528 5.588419 5.781795 1.810736 1.808932 0.000000 4.514454 3.666003 2.055492 4.776374 4.188944 5.560816 4.236329 5.665516 1.100314 6.342336 5.820011 5.860689 4.583696 3.439351 5.160846 5.641863 6.656721 5.673406 0.000000 3.699136 3.032802 2.143441 4.518091 2.915069 4.108567 3.126835 5.284533 1.106092 5.016649 4.409615 4.215430 3.232063 2.730518 4.206948 5.545570 6.100508 5.401025 1.811041 0.000000 2.967290 3.028119 2.132001 4.309521 3.777316 4.886407 4.436785 4.244385 1.105144 5.802405 4.817167 5.243036 4.805112 4.019238 5.414702 4.198015 5.156400 4.529312 1.810004 1.807533 0.000000 C4H12NO2PS 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 0 157.08706099999995 AuxInfo=1/0/N:6,7,9,5,4,3,2;8,1/E:(1,2);/CRV:5.1;2.1/rA:21S1POO1NCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3750019 0.9040250 0.7735636 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= 3741 NPrTT= 17614 LenC2= 3561 LenP2D= 11384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.83D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1103.07311463685 -1102.43474394250 0.638370694353 -1103.12053115327 -0.685787210774 -1103.43520589866 -0.314674745388 -1103.46816315157 -0.032957252915 -1103.48117734804 -0.013014196465 -1103.48275669170 -0.001579343661 -1103.48315594951 -0.000399257815 -1103.48326887968 -0.000112930170 -1103.48330081266 -0.000031932979 -1103.48330878248 -0.000007969820 -1103.48341278688 -0.000104004392 -1103.48341295517 -0.000000168297 -1103.48341273338 0.000000221797 -1103.48341311229 -0.000000378911 -1103.48341314282 -0.000000030528 -1103.48341314336 -0.000000000544 -1103.48341314356 -0.000000000198 -1103.48341314355 0.000000000007 -1103.48341314356 -0.000000000011 -1103.48341314 20 1.099545221022e+03 -4.006290130589e+03 1.104382102295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.80D-15 1.52D-09 XBig12= 1.90D+02 7.02D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.80D-15 1.52D-09 XBig12= 1.03D+02 1.94D+00. 63 vectors produced by pass 2 Test12= 5.80D-15 1.52D-09 XBig12= 4.25D-01 1.18D-01. 63 vectors produced by pass 3 Test12= 5.80D-15 1.52D-09 XBig12= 1.00D-04 1.17D-03. 33 vectors produced by pass 4 Test12= 5.80D-15 1.52D-09 XBig12= 1.16D-08 1.39D-05. 5 vectors produced by pass 5 Test12= 5.80D-15 1.52D-09 XBig12= 7.27D-13 1.19D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 290 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.177 -3.808 90.623 -0.357 -1.210 89.282 205.808 -14.908 144.145 -14.142 -2.393 215.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT528.100S 2018-03-24T08:50:50.000+01:00 -88.09672 -76.48758 -18.79260 -18.74542 -14.02908 -9.95127 -9.93381 -9.93139 -9.92028 -7.69682 -6.45842 -5.71981 -5.71589 -5.70614 -4.67528 -4.67429 -4.67371 -0.95022 -0.88174 -0.84407 -0.71073 -0.65959 -0.64939 -0.61352 -0.57920 -0.51029 -0.45947 -0.43670 -0.42107 -0.40633 -0.40211 -0.39612 -0.38319 -0.37820 -0.36152 -0.34826 -0.34546 -0.34195 -0.31175 -0.28635 -0.25739 -0.24187 -0.23911 -0.21575 -0.20425 -0.08463 -0.01529 -0.00667 0.02001 0.06774 0.08280 0.08466 0.09595 0.10885 0.11907 0.13059 0.14336 0.15533 0.16181 0.16517 0.17086 0.18163 0.18488 0.18976 0.20153 0.22120 0.23604 0.24991 0.25189 0.26623 0.27506 0.28062 0.30225 0.31343 0.33920 0.34977 0.35915 0.44553 0.49056 0.49385 0.52165 0.55685 0.56991 0.58533 0.61690 0.64117 0.66779 0.68181 0.71248 0.73308 0.76754 0.80679 0.83019 0.87843 0.88490 0.91657 0.93361 0.94855 0.96785 1.01902 1.02251 1.03347 1.07268 1.08376 1.09930 1.11738 1.12518 1.14112 1.17046 1.22277 1.32241 1.47675 1.57496 4.67074 4.68114 4.74440 5.13054 5.15701 5.19975 6.24869 7.34730 22.48786 22.50847 22.53830 22.57169 31.45240 41.44316 41.48913 166.61091 191.57522 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 S P O O N C C C C H H H H H H H H H H H H -0.034501 1.017879 -0.487919 -0.580117 -0.464157 -0.555932 -0.571136 -0.833477 -0.488518 0.228207 0.247174 0.229910 0.228908 0.259093 0.233405 0.268689 0.263582 0.319809 0.244029 0.232370 0.242702 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S P O O N C C C C -0.034501 1.017879 -0.487919 -0.580117 -0.464157 0.149358 0.150270 0.018603 0.230582 0.00000 -5.67091224e-01 -1.51254853e-01 -1.28506265e+00 1.24176849e+02 -3.80794151e+00 9.06227021e+01 -3.57428867e-01 -1.21045771e+00 8.92819372e+01 -19.9826 -8.8589 -0.0023 -0.0022 0.0010 13.1781 48.9978 64.4454 90.4007 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 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 48.9710 64.2070 90.3850 98.9559 118.3888 142.9713 147.1178 168.2687 189.5160 214.9861 221.6807 253.0369 267.0708 299.8733 311.9969 375.9766 403.9984 457.0558 608.9560 639.0094 655.2867 945.7695 964.8997 976.8893 1008.1291 1020.3289 1057.1685 1089.0532 1112.5968 1124.6505 1129.4686 1179.5764 1259.2116 1355.0585 1418.5065 1422.1220 1437.3134 1449.6480 1454.7314 1464.5674 1467.2430 1472.5924 1476.2014 1483.0817 1493.0202 2948.2575 2952.1353 2974.5267 2993.8160 3034.7927 3037.6507 3072.2532 3093.1282 3106.5050 3116.4134 3122.7914 3152.1649 2.8633 2.8100 2.1671 1.1759 2.7317 3.9410 1.2789 2.6156 1.0619 3.6738 1.6110 5.1103 4.0040 7.3899 4.0738 3.4084 5.4730 7.2173 7.2352 7.9105 8.3176 3.1967 10.5505 1.1636 1.4087 4.8167 1.4083 1.2104 1.2460 1.3046 1.3372 5.3193 2.0778 1.1178 1.1196 1.1221 1.1420 1.0510 1.0489 1.0476 1.0527 1.0483 1.0497 1.0501 1.0512 1.0388 1.0395 1.0303 1.0325 1.0967 1.0976 1.1044 1.0987 1.0981 1.0987 1.1024 1.1069 0.0040 0.0068 0.0104 0.0068 0.0226 0.0475 0.0163 0.0436 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