Gaussian 09 GINC-KIMIK2034 CBGUSER 000244067 EM64L-G09RevD.01 19-Jan-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 180.18539999999996 0 1 AuxInfo=1/0/N:9,13,11,12,7,8,6,5,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:23SN2NC3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s6;s1s2s3;s7;s8;s11s12;s7;s8;s9;s9;s9;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25016.inp" -scrdir="/scratch/" chk=000244067.chk nprocshared=4 mem=7GB #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 000244067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 9 11 11 12 12 13 4 10 6 10 10 22 23 5 6 7 8 9 11 14 12 15 16 17 18 13 19 13 20 21 1.7496 1.7946 1.4149 1.3352 1.3651 1.0027 1.0087 1.4526 1.3728 1.4056 1.4056 1.4825 1.3967 1.0888 1.3967 1.0888 1.1008 1.1022 1.1008 1.3987 1.0888 1.3987 1.0888 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 6 10 10 22 1 1 5 4 4 7 2 2 4 5 5 11 5 5 12 6 6 6 16 16 17 1 1 2 7 7 13 8 8 13 11 11 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 10 22 23 23 5 6 6 7 8 8 4 9 9 11 14 14 12 15 15 16 17 18 17 18 18 2 3 3 13 19 19 13 20 20 12 21 21 89.4446 111.2403 121.5764 120.0934 118.3301 119.0443 110.4817 130.474 120.1064 120.1059 119.7876 115.7047 118.0931 126.2022 119.8994 119.754 120.3466 119.8995 119.7537 120.3468 111.1698 111.9445 111.1712 107.5319 107.2676 107.532 113.1287 120.7543 126.117 120.2395 119.8224 119.938 120.2395 119.823 119.9376 119.9345 120.0329 120.0325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 10 10 4 4 10 10 6 6 22 22 23 23 1 1 6 6 1 1 5 5 4 4 8 8 4 4 7 7 2 2 2 4 4 4 5 5 14 14 5 5 15 15 7 7 19 19 8 8 20 20 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 4 4 10 10 6 6 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 6 2 3 4 9 1 3 1 2 1 2 7 8 7 8 2 9 2 9 11 14 11 14 12 15 12 15 16 17 18 16 17 18 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 21 -179.9952 0.0066 -0.0032 -179.9899 0.0066 -179.9979 -0.0011 179.9847 -0.0668 179.9484 -179.9785 0.0366 -89.9386 90.0654 90.0591 -89.9369 -0.0089 179.996 179.9932 -0.0019 179.9519 0.0184 -0.0521 -179.9856 -179.9525 -0.0213 0.0515 179.9827 -120.2569 0.028 120.3141 59.7381 -179.977 -59.6909 0.0242 -179.9466 179.9573 -0.0135 -0.023 179.9475 -179.9538 0.0167 0.0045 -179.966 179.9752 0.0048 -0.0051 179.9654 -179.9756 -0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4865 LenP2D= 16498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.06D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00998 0.01336 0.01392 0.01625 0.01751 0.01826 0.01843 0.02023 0.02068 0.02080 0.02087 0.02102 0.02106 0.02114 0.02119 0.02121 0.02153 0.02153 0.07304 0.07529 0.13597 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16032 0.16090 0.16192 0.17546 0.22000 0.22009 0.23582 0.24999 0.25000 0.25027 0.25197 0.25597 0.26048 0.27431 0.33468 0.33590 0.33633 0.34768 0.34955 0.34957 0.34985 0.35030 0.35076 0.38027 0.41498 0.41608 0.42051 0.45010 0.45619 0.45909 0.46195 0.47177 0.47901 0.48740 0.52002 0.56183 RFO step: Lambda=-3.04978891D-06. 1 2 3 0.00219055 0.00000277 0.00000000 0.00000147 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.47536 3.48233 2.66631 2.50284 2.60509 1.91773 1.92275 2.80445 2.62286 2.68676 2.68675 2.85798 2.67012 2.07090 2.67013 2.07090 2.08789 2.08108 2.08788 2.67297 2.07104 2.67297 2.07104 2.07112 1.51252 1.95876 2.13194 2.05505 2.09619 2.10742 1.92046 2.25531 2.10656 2.10649 2.07009 2.02940 2.07085 2.18294 2.10686 2.07685 2.09948 2.10686 2.07684 2.09948 1.94840 1.90268 1.94836 1.89672 1.86954 1.89677 2.00364 2.10490 2.17465 2.09682 2.09134 2.09503 2.09682 2.09134 2.09503 2.08889 2.09715 2.09715 3.14154 -0.00007 0.00008 -3.14147 0.00001 -3.14148 -0.00006 3.14148 -0.00061 3.14104 -3.14151 0.00014 -1.57348 1.57837 1.56813 -1.56320 0.00005 3.14153 -3.14156 -0.00009 -3.12416 0.01662 0.00738 -3.13502 3.12413 -0.01671 -0.00742 3.13493 -2.09498 0.00060 2.09621 1.04674 -3.14087 -1.04526 -0.00353 3.13916 3.13888 -0.00161 0.00361 -3.13916 -3.13876 0.00166 -0.00043 -3.13987 3.14006 0.00062 0.00040 3.13983 -3.14002 -0.00058 0.00019 0.00006 -0.00022 -0.00027 -0.00035 -0.00010 -0.00006 -0.00045 -0.00017 0.00000 0.00001 -0.00017 -0.00008 -0.00007 -0.00008 -0.00007 0.00000 -0.00004 0.00000 -0.00009 -0.00003 -0.00009 -0.00003 -0.00006 -0.00006 -0.00009 -0.00017 0.00026 -0.00008 -0.00039 -0.00019 0.00058 0.00000 -0.00001 0.00001 0.00026 -0.00015 -0.00011 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00017 -0.00005 -0.00006 0.00006 -0.00006 0.00008 -0.00030 0.00022 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00182 0.00076 -0.00021 -0.00036 0.00002 -0.00014 -0.00002 -0.00047 -0.00030 -0.00008 -0.00008 0.00038 -0.00009 -0.00005 -0.00009 -0.00005 -0.00011 -0.00004 -0.00011 -0.00010 -0.00006 -0.00010 -0.00006 -0.00005 -0.00027 0.00043 -0.00002 -0.00039 0.00041 0.00014 -0.00031 0.00017 -0.00002 -0.00002 0.00004 0.00025 0.00002 -0.00027 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00022 -0.00005 -0.00022 0.00018 0.00015 0.00018 -0.00010 -0.00028 0.00037 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00006 0.00020 -0.00005 0.00020 0.00001 0.00000 0.00000 0.00000 0.00030 0.00044 0.00005 0.00019 -0.00030 -0.00045 -0.00005 -0.00020 -0.00005 0.00001 0.00006 -0.00004 0.00001 0.00007 0.00004 0.00001 -0.00010 -0.00013 -0.00004 -0.00001 0.00010 0.00013 -0.00014 -0.00009 -0.00011 -0.00006 0.00014 0.00009 0.00011 0.00006 0.00025 0.00014 -0.00050 -0.00043 -0.00068 -0.00012 -0.00010 -0.00093 -0.00017 0.00011 0.00012 -0.00060 -0.00010 -0.00017 -0.00009 -0.00016 0.00006 -0.00009 0.00007 -0.00011 -0.00003 -0.00012 -0.00003 -0.00013 -0.00011 -0.00071 -0.00112 0.00177 -0.00065 -0.00168 -0.00064 0.00232 0.00001 -0.00001 0.00001 0.00101 -0.00061 -0.00040 -0.00006 0.00008 -0.00002 -0.00006 0.00007 -0.00002 -0.00022 0.00094 -0.00023 -0.00046 0.00038 -0.00045 0.00045 -0.00114 0.00069 0.00000 0.00012 -0.00013 0.00000 0.00013 -0.00013 0.00010 -0.00005 -0.00005 0.00012 0.00019 -0.00021 -0.00016 -0.00001 -0.00004 0.00017 0.00012 0.00009 0.00014 -0.00003 0.00002 0.00130 0.00027 0.00121 0.00019 -0.00015 -0.00011 -0.00007 -0.00004 -0.00110 -0.00121 -0.00009 -0.00020 0.00109 0.00118 0.00008 0.00017 0.00020 0.00011 0.00002 0.00017 0.00008 -0.00001 -0.00011 0.00000 0.00001 0.00012 0.00013 0.00000 0.00004 -0.00009 0.00032 -0.00017 0.00021 -0.00028 -0.00033 0.00016 -0.00020 0.00029 0.00207 0.00090 -0.00071 -0.00079 -0.00066 -0.00027 -0.00012 -0.00140 -0.00047 0.00003 0.00003 -0.00022 -0.00019 -0.00022 -0.00018 -0.00022 -0.00005 -0.00013 -0.00005 -0.00022 -0.00009 -0.00022 -0.00008 -0.00018 -0.00038 -0.00029 -0.00115 0.00139 -0.00024 -0.00154 -0.00095 0.00249 -0.00001 -0.00004 0.00006 0.00126 -0.00059 -0.00067 -0.00010 0.00006 0.00004 -0.00010 0.00006 0.00004 -0.00043 0.00089 -0.00044 -0.00028 0.00053 -0.00027 0.00035 -0.00142 0.00106 0.00002 0.00011 -0.00013 0.00002 0.00011 -0.00013 0.00010 -0.00005 -0.00005 0.00011 0.00018 -0.00020 -0.00015 -0.00001 -0.00004 0.00016 0.00012 0.00011 0.00016 -0.00004 0.00001 0.00124 0.00047 0.00116 0.00039 -0.00014 -0.00011 -0.00006 -0.00004 -0.00079 -0.00077 -0.00004 -0.00001 0.00078 0.00073 0.00003 -0.00002 0.00016 0.00012 0.00008 0.00013 0.00009 0.00006 -0.00007 0.00001 -0.00009 -0.00001 0.00009 -0.00001 0.00014 0.00004 0.00018 -0.00026 0.00010 -0.00034 -0.00020 0.00025 -0.00009 0.00035 3.47743 3.48323 2.66560 2.50206 2.60443 1.91746 1.92263 2.80304 2.62239 2.68679 2.68679 2.85776 2.66994 2.07068 2.66994 2.07068 2.08784 2.08096 2.08783 2.67276 2.07096 2.67275 2.07096 2.07093 1.51214 1.95847 2.13080 2.05644 2.09595 2.10588 1.91951 2.25780 2.10655 2.10645 2.07015 2.03067 2.07026 2.18226 2.10676 2.07691 2.09951 2.10676 2.07691 2.09951 1.94796 1.90357 1.94792 1.89644 1.87007 1.89650 2.00399 2.10348 2.17571 2.09684 2.09144 2.09490 2.09684 2.09145 2.09490 2.08899 2.09710 2.09710 -3.14153 0.00011 -0.00012 3.14157 -0.00001 -3.14151 0.00010 -3.14159 -0.00050 3.14120 -3.14155 0.00015 -1.57224 1.57883 1.56929 -1.56282 -0.00008 3.14141 3.14156 -0.00013 -3.12496 0.01585 0.00735 -3.13503 3.12491 -0.01597 -0.00739 3.13491 -2.09482 0.00072 2.09629 1.04687 -3.14078 -1.04520 -0.00360 3.13917 3.13879 -0.00162 0.00370 -3.13917 -3.13862 0.00170 -0.00025 -3.14013 3.14016 0.00028 0.00020 3.14008 -3.14011 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000578 0.000117 0.009205 0.002190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.184693e-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 R24 1 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 9 11 11 12 12 13 4 10 6 10 10 22 23 5 6 7 8 9 11 14 12 15 16 17 18 13 19 13 20 21 1.8391 1.8428 1.4109 1.3244 1.3786 1.0148 1.0175 1.4841 1.388 1.4218 1.4218 1.5124 1.413 1.0959 1.413 1.0959 1.1049 1.1013 1.1049 1.4145 1.0959 1.4145 1.0959 1.096 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 6 10 10 22 1 1 5 4 4 7 2 2 4 5 5 11 5 5 12 6 6 6 16 16 17 1 1 2 7 7 13 8 8 13 11 11 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 10 22 23 23 5 6 6 7 8 8 4 9 9 11 14 14 12 15 15 16 17 18 17 18 18 2 3 3 13 19 19 13 20 20 12 21 21 86.6611 112.2287 122.1513 117.7459 120.1028 120.7463 110.034 129.2197 120.6971 120.693 118.6074 116.2762 118.6507 125.073 120.7144 118.9945 120.2911 120.7144 118.9944 120.2912 111.6349 109.0153 111.6329 108.6741 107.1169 108.6769 114.8 120.6019 124.5982 120.1389 119.8249 120.0362 120.1389 119.8249 120.0362 119.6847 120.1576 120.1576 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 4 4 10 10 6 6 22 22 23 23 1 1 6 6 1 1 5 5 4 4 8 8 4 4 7 7 2 2 2 4 4 4 5 5 14 14 5 5 15 15 7 7 19 19 8 8 20 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 4 4 10 10 6 6 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 6 2 3 4 9 1 3 1 2 1 2 7 8 7 8 2 9 2 9 11 14 11 14 12 15 12 15 16 17 18 16 17 18 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 -180.0029 -0.004 0.0044 180.0073 0.0003 -179.9933 -0.0036 -180.0066 -0.0348 179.9684 -179.995 0.0081 -90.154 90.4337 89.8473 -89.565 0.0031 179.9962 180.0019 -0.005 -179.0013 0.9521 0.4231 -179.6235 178.9993 -0.9572 -0.4251 179.6184 -120.0335 0.0342 120.1039 59.9736 -179.9588 -59.8891 -0.2025 179.8604 179.8447 -0.0923 0.2066 -179.8606 -179.8375 0.0953 -0.0248 -179.9013 179.9121 0.0357 0.0228 179.8992 -179.9099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 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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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74104 1.22735 0.97762 1.00729 1.08640 0.83323 1.79083 1.79894 1.80753 0.21136 0.21004 0.20936 0.61086 0.71578 0.81731 0.30685 0.50852 0.87225 1.15974 0.83039 0.88246 0.72570 1.01330 0.98959 0.92859 0.17021 0.05843 0.31871 1.15899 0.83144 0.81706 0.70152 0.96043 0.99182 1.22633 0.17440 0.16185 0.53808 1.17421 0.81389 0.73163 0.67329 0.92033 0.83757 0.90407 -0.01360 0.03951 0.37236 1.17431 0.81385 0.75404 0.42889 0.90566 0.78903 0.92972 -0.16848 0.20868 -0.19657 1.17440 0.81405 0.76708 0.27612 0.82859 0.92648 0.81504 0.03280 -0.17038 0.19144 1.17439 0.81395 0.75506 0.54132 0.92879 0.75531 0.93570 0.06096 0.24002 0.18013 1.17439 0.81395 0.75507 0.54133 0.92878 0.75532 0.93569 0.06102 0.24004 0.18017 1.17415 0.81431 0.72471 0.70628 0.94448 0.87798 0.93013 0.23941 0.16790 0.21052 1.17443 0.81422 0.77494 0.40608 0.85267 0.87488 0.83025 0.09783 0.15481 0.23880 1.17439 0.81413 0.75675 0.50284 0.92747 0.75593 0.93856 0.01132 0.24169 0.09416 1.17439 0.81413 0.75675 0.50284 0.92747 0.75593 0.93856 0.01136 0.24168 0.09415 1.17439 0.81414 0.75621 0.51929 0.94495 0.75585 0.91838 0.15076 0.24177 -0.03007 0.51779 0.22817 0.51779 0.22818 0.50994 0.25554 0.50727 0.24241 0.50993 0.25556 0.51940 0.24912 0.51940 0.24912 0.51958 0.24676 0.49782 0.17914 0.49065 0.17649 0.4396 1.3716 -0.0024 1.4404 -64.3288 -82.5172 -80.2851 9.8293 -0.0133 0.0050 11.3816 -6.8069 -4.5747 9.8293 -0.0133 0.0050 24.7153 -24.2387 -0.0335 14.4480 42.9944 -0.0783 -30.7049 -10.2886 -0.0191 -0.0556 -2255.6841 -661.6160 -319.4670 134.5856 -0.2117 -10.6691 -0.1517 0.0805 -0.0201 -577.6154 -550.2435 -184.8206 -0.0585 -0.0261 -27.1959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:9,13,11,12,7,8,6,5,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:23SN2NC3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s6;s1s2s3;s7;s8;s11s12;s7;s8;s9;s9;s9;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.682803 0.000000 2.807605 2.393334 0.000000 1.839081 2.377206 3.882873 0.000000 2.894003 3.813102 5.319629 1.484050 0.000000 2.656605 1.410949 3.596187 1.387957 2.594924 0.000000 3.731780 4.688335 6.153880 2.525494 1.421770 3.489454 0.000000 3.734250 4.687310 6.155021 2.525441 1.421769 3.487536 2.445117 0.000000 4.138779 2.514824 4.897333 2.574123 3.196572 1.512380 3.880288 3.876378 0.000000 1.842769 1.324449 1.378555 2.526509 3.988254 2.271308 4.864724 4.865371 3.670614 0.000000 4.989164 6.046120 7.526669 3.823623 2.463747 4.780427 1.412967 2.824418 4.951188 6.236971 0.000000 4.991028 6.045322 7.527611 3.823591 2.463749 4.779020 2.824419 1.412970 4.948104 6.237483 2.446042 0.000000 5.516280 6.625183 8.131182 4.333321 2.849359 5.312917 2.450351 2.450351 5.409872 6.824772 1.414477 1.414474 0.000000 3.730206 4.536510 5.899492 2.729177 2.175510 3.507836 1.095871 3.435992 3.959402 4.689727 2.181615 3.920278 3.444900 0.000000 3.734551 4.534645 5.901585 2.729091 2.175509 3.504479 3.435992 1.095872 3.952659 4.690907 3.920277 2.181620 3.444901 4.337259 0.000000 4.582821 3.255965 5.566665 2.925950 3.218265 2.177191 4.060767 3.479723 1.104863 4.320948 4.922181 4.454732 5.092996 4.412292 3.420082 0.000000 4.758802 2.555307 4.891377 3.444117 4.259164 2.141353 4.928197 4.924694 1.101261 3.864146 6.022939 6.020052 6.503744 4.890997 4.884791 1.792391 0.000000 4.582553 3.256357 5.566957 2.925408 3.217247 2.177164 3.483552 4.055471 1.104861 4.321135 4.457391 4.917464 5.091723 3.428026 4.404560 1.777642 1.792420 0.000000 5.779695 6.817418 8.257105 4.700467 3.453617 5.592239 2.176674 3.920360 5.698717 7.004719 1.095948 3.440411 2.180306 2.510792 5.016212 5.763551 6.724283 5.047456 0.000000 5.782544 6.816163 8.258625 4.700420 3.453619 5.590107 3.920361 2.176677 5.693969 7.005524 3.440413 1.095948 2.180304 5.016213 2.510797 5.042546 6.719702 5.757066 4.347976 0.000000 6.575442 7.714117 9.218814 5.429298 3.945346 6.388927 3.443867 3.443867 6.396683 7.918278 2.181642 2.181640 1.095987 4.351508 4.351510 6.021277 7.477624 6.019995 2.513653 2.513651 0.000000 2.947733 3.306442 1.014819 4.392674 5.733758 4.371072 6.529230 6.531064 5.761116 2.102196 7.861008 7.862546 8.453374 6.277325 6.280680 6.391381 5.846154 6.391704 8.571240 8.573738 9.519695 0.000000 3.737540 2.611189 1.017476 4.556249 6.032816 3.984071 6.866092 6.866560 5.080304 2.059533 8.258067 8.258462 8.876907 6.572223 6.573084 5.786879 4.848902 5.787377 8.978039 8.978681 9.971671 1.760931 0.000000 1.6088303 0.4036857 0.3658707 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= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4850 LenP2D= 16398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.15D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -893.595486363678 -893.503782906674 0.091703457004 -893.748460541640 -0.244677634966 -893.723313852896 0.025146688744 -893.855031247770 -0.131717394874 -893.870264623525 -0.015233375755 -893.870890213661 -0.000625590135 -893.871531385815 -0.000641172154 -893.871550924991 -0.000019539177 -893.871551528850 -0.000000603859 -893.871604798243 -0.000053269393 -893.871605148351 -0.000000350108 -893.871605024647 0.000000123704 -893.871605203405 -0.000000178759 -893.871605210255 -0.000000006849 -893.871605210704 -0.000000000450 -893.871605210778 -0.000000000074 -893.871605210769 0.000000000009 -893.871605210769 0.000000000000 -893.871605211 19 8.909551149663e+02 -3.752302502772e+03 1.141018744008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72969396e-01 5.39640939e-01 -9.55736062e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005472884 0.044062064 -0.000010111 0.004264261 0.004919651 0.000004712 0.006433542 0.000014426 -0.000006953 -0.000987463 -0.013699370 0.000010869 -0.001364680 -0.003693096 0.000003735 0.019792616 -0.001736790 -0.000018660 0.001147520 0.000072321 0.004926111 0.001151707 0.000051087 -0.004925197 -0.005612786 -0.015684168 0.000005669 -0.003854784 -0.020476592 0.000014312 -0.006028725 0.000105992 0.009646378 -0.006033632 0.000078106 -0.009642042 -0.009822133 0.000478613 -0.000001695 0.003015204 -0.000034541 0.003328046 0.003014893 -0.000043254 -0.003329919 -0.002831824 -0.001666101 -0.001766995 0.001554604 0.003722169 -0.000001910 -0.002834139 -0.001659297 0.001764906 -0.002693388 0.000070520 0.004221429 -0.002693757 0.000060548 -0.004221909 -0.005471473 0.000295813 0.000000430 0.000163233 0.011764979 -0.000006014 0.004218320 -0.007003080 0.000004809 0.044062064 0.007748145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.879561569456 -893.879610285573 -0.000048716117 -893.879591821683 0.000018463891 -893.879624150458 -0.000032328775 -893.879626647274 -0.000002496816 -893.879626662427 -0.000000015152 -893.879626681952 -0.000000019525 -893.879626683832 -0.000000001880 -893.879626683981 -0.000000000149 -893.879626683999 -0.000000000018 -893.879626684 10 8.902890019594e+02 -3.725316173361e+03 1.127955551498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.106364 -14.026022 -13.984131 -9.992248 -9.932321 -9.922602 -9.921645 -9.909591 -9.908517 -9.908464 -9.907625 -9.907616 -9.884111 -7.707674 -5.729716 -5.725619 -5.718522 -0.891472 -0.826990 -0.779847 -0.723839 -0.691421 -0.675366 -0.668901 -0.603247 -0.563181 -0.545749 -0.525989 -0.512316 -0.475546 -0.459151 -0.431289 -0.405653 -0.401092 -0.381432 -0.376535 -0.372789 -0.363195 -0.346503 -0.337311 -0.327218 -0.308901 -0.304534 -0.304150 -0.264033 -0.231750 -0.229882 -0.227241 -0.213203 -0.170809 -0.050608 -0.039705 -0.029909 -0.012111 0.033527 0.041617 0.073759 0.096553 0.101932 0.115133 0.123361 0.129880 0.140949 0.145866 0.157369 0.160151 0.165882 0.190690 0.207059 0.212125 0.212570 0.222139 0.229665 0.254472 0.257247 0.265305 0.275162 0.286660 0.299304 0.305930 0.323496 0.327716 0.344729 0.355751 0.358430 0.360256 0.362741 0.375308 0.388712 0.397288 0.403829 0.415103 0.421764 0.423800 0.430079 0.433358 0.443992 0.464999 0.465621 0.489441 0.505995 0.522014 0.524934 0.531891 0.550212 0.574514 0.590899 0.606227 0.622198 0.624686 0.634599 0.656280 0.664098 0.666323 0.699305 0.731525 0.760849 0.794868 0.822839 0.881288 0.903015 0.909933 0.915899 0.919982 0.941134 0.961383 0.991088 1.032965 1.073994 1.084752 1.086349 1.109918 1.152006 1.160631 1.177055 1.237778 1.280527 1.320970 1.342633 1.460493 1.494260 5.105530 5.125374 5.219113 7.440063 22.301177 22.443992 22.473983 22.550655 22.580550 22.637091 22.653621 22.668632 22.724844 22.774315 31.453230 31.546149 191.697784 121.095959 22.046775 22.046383 15.957080 15.956823 15.955163 15.954001 15.956228 15.955172 15.956584 15.954665 15.955263 15.955913 18.392373 17.454426 17.459581 17.471311 1.868574 1.916927 1.511952 1.905211 1.852152 1.609167 1.697548 1.653941 1.630909 1.451357 1.699506 1.445219 1.270191 1.457262 1.438280 1.317718 1.442406 1.449089 1.129222 1.171358 1.609524 1.125892 1.314213 1.060751 1.512898 1.566558 1.343934 1.468905 1.660810 1.399876 1.223515 1.783427 1.632510 1.567853 1.380857 1.831153 1.899688 1.905424 1.990054 1.744717 1.436871 1.176604 1.433584 1.419435 1.118818 1.147116 1.171920 1.298691 1.289327 1.177123 1.057976 1.584822 1.083788 0.874676 1.272127 1.542914 1.086381 1.317978 1.422396 1.221053 1.642239 1.331439 1.315083 1.746422 1.255237 1.415443 2.027397 2.046644 1.744789 1.666752 1.757351 1.618230 1.522359 1.749086 1.867383 2.152976 2.537877 1.922377 2.229630 2.198625 2.346756 1.713085 3.225039 1.865362 2.299685 1.961756 2.563263 2.053976 2.809119 2.331764 2.233795 2.803167 2.090253 2.211828 2.127938 2.591095 1.979001 2.336842 2.791259 2.595334 2.628274 2.533512 2.853149 2.924001 3.069853 2.979985 2.843232 3.024228 2.944911 2.903213 3.044818 2.502272 2.876761 2.553285 2.856636 2.653143 2.536492 3.146106 2.663828 2.586185 2.669204 3.572263 3.905288 3.021926 13.839328 13.892355 13.873381 29.777909 57.409669 57.399050 57.409295 57.406508 57.406877 57.395400 57.393864 57.395360 57.392018 57.380596 80.072332 80.069910 495.267314 8.902890019594D+02 PT516.299S 2018-01-19T21:12:40.000+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 22 23 S N N 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9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74107 1.22730 0.97839 1.00707 1.08812 0.85254 1.79008 1.79702 1.80785 0.21179 0.21072 0.20964 0.59597 0.68574 0.81650 0.34195 0.53285 0.89594 1.15971 0.83043 0.88159 0.71410 1.01197 0.99712 0.93419 0.16112 0.06083 0.31937 1.15902 0.83143 0.81646 0.71598 0.95026 0.98823 1.22207 0.17824 0.17217 0.53980 1.17436 0.81393 0.72843 0.71170 0.89578 0.80143 0.89196 0.00001 0.04352 0.36184 1.17437 0.81391 0.75210 0.46489 0.89137 0.78345 0.92024 -0.16454 0.20874 -0.19374 1.17444 0.81409 0.76716 0.29830 0.82637 0.91660 0.80752 0.03285 -0.18057 0.20058 1.17443 0.81398 0.75511 0.55606 0.92083 0.74879 0.92982 0.06038 0.24439 0.17407 1.17443 0.81398 0.75511 0.55608 0.92082 0.74881 0.92981 0.06050 0.24442 0.17412 1.17418 0.81432 0.72446 0.71531 0.94295 0.86408 0.92871 0.23075 0.16728 0.21392 1.17450 0.81420 0.77369 0.42606 0.84310 0.86660 0.81761 0.08533 0.15274 0.23401 1.17442 0.81416 0.75628 0.51565 0.91850 0.75299 0.93181 0.01407 0.24718 0.09153 1.17442 0.81416 0.75628 0.51564 0.91851 0.75299 0.93181 0.01412 0.24718 0.09151 1.17443 0.81417 0.75624 0.53245 0.93904 0.74962 0.91040 0.14557 0.24516 -0.02854 0.51460 0.23699 0.51460 0.23701 0.50812 0.25628 0.50779 0.24564 0.50811 0.25631 0.51583 0.25655 0.51583 0.25655 0.51581 0.25492 0.49129 0.18334 0.48659 0.18061 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S N N C C C C C C C C C C H H H H H H H H H H 0.209454 -0.070414 -0.573654 -0.422944 0.349212 0.342658 -0.377872 -0.378073 -0.775965 -0.187855 -0.216604 -0.216617 -0.238540 0.248403 0.248381 0.235597 0.246570 0.235577 0.227619 0.227618 0.229275 0.325372 0.332803 0.00000 2.17728823e-01 3.99252105e-01 -1.79729023e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5534 1.0148 -0.0005 1.1559 -62.6996 -83.1238 -80.6478 9.2525 -0.0028 0.0189 12.7908 -7.6334 -5.1574 9.2525 -0.0028 0.0189 28.5808 -30.5501 -0.0607 14.0391 37.4391 -0.0302 -32.5903 -12.6287 -0.0188 -0.0560 -2315.9169 -682.0451 -323.9820 114.8584 0.0193 -33.4593 -0.4027 0.0664 -0.2333 -600.8220 -571.7662 -189.1097 0.0143 0.0157 -34.7382 0 -893.8796267 9.237E-9 1.917E-4 9.5096431,-5.6752199,-3.8344232,6.8790048,-0.0020584,0.0140611 C01 [X(C10H10N2S1)] 0.2177288 0.3992521 -0.0001797 @ 0.000059380 0.000338876 0.000010875 -0.000142868 0.000049180 0.000002752 -0.000332770 -0.000184984 -0.000005402 -0.000730545 -0.000895878 0.000001252 0.000425155 0.000271906 0.000000423 0.000282916 0.000498455 -0.000009791 -0.000019129 0.000022561 0.000085756 -0.000017646 0.000003446 -0.000086418 0.000131117 0.000185166 0.000000994 0.000275030 -0.000297450 -0.000002955 0.000030262 -0.000005829 -0.000051850 0.000028565 -0.000006742 0.000052523 0.000037306 0.000026219 -0.000000927 -0.000043023 -0.000014246 -0.000060467 -0.000042895 -0.000012577 0.000060298 0.000051835 0.000009120 -0.000033732 -0.000091380 -0.000068100 0.000000450 0.000049809 0.000010599 0.000033149 -0.000003506 -0.000001083 -0.000033187 -0.000003565 -0.000000938 0.000033135 0.000060842 -0.000017903 0.000000052 -0.000064417 -0.000091964 0.000002879 0.000059528 0.000182164 0.000000191 180.18539999999996 AuxInfo=1/0/N:9,13,11,12,7,8,6,5,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:23SN2NC3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s6;s1s2s3;s7;s8;s11s12;s7;s8;s9;s9;s9;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000244067 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.18539999999996 0 1 AuxInfo=1/0/N:9,13,11,12,7,8,6,5,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:23SN2NC3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s6;s1s2s3;s7;s8;s11s12;s7;s8;s9;s9;s9;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30687.inp" -scrdir="/scratch/" chk=000244067-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 000244067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000898 0.000186 0.018516 0.006397 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.766294e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.1920446627 158 364 158 50 50 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:9,13,11,12,7,8,6,5,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:23SN2NC3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s6;s1s2s3;s7;s8;s11s12;s7;s8;s9;s9;s9;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.682802 0.000000 2.807605 2.393333 0.000000 1.839081 2.377206 3.882873 0.000000 2.894003 3.813101 5.319629 1.484050 0.000000 2.656605 1.410948 3.596187 1.387957 2.594924 0.000000 3.731780 4.688334 6.153880 2.525494 1.421770 3.489453 0.000000 3.734250 4.687310 6.155021 2.525441 1.421769 3.487536 2.445117 0.000000 4.138778 2.514824 4.897332 2.574123 3.196571 1.512380 3.880287 3.876378 0.000000 1.842769 1.324448 1.378555 2.526509 3.988254 2.271308 4.864724 4.865371 3.670613 0.000000 4.989163 6.046119 7.526668 3.823623 2.463746 4.780427 1.412967 2.824417 4.951188 6.236970 0.000000 4.991029 6.045322 7.527611 3.823591 2.463749 4.779020 2.824419 1.412971 4.948104 6.237483 2.446042 0.000000 5.516279 6.625183 8.131182 4.333321 2.849359 5.312917 2.450352 2.450350 5.409873 6.824772 1.414477 1.414474 0.000000 3.730205 4.536509 5.899491 2.729177 2.175510 3.507836 1.095871 3.435992 3.959401 4.689726 2.181615 3.920278 3.444901 0.000000 3.734551 4.534645 5.901585 2.729090 2.175509 3.504479 3.435992 1.095872 3.952659 4.690907 3.920277 2.181620 3.444901 4.337259 0.000000 4.582821 3.255964 5.566665 2.925950 3.218265 2.177192 4.060767 3.479723 1.104863 4.320948 4.922181 4.454732 5.092997 4.412292 3.420081 0.000000 4.758802 2.555307 4.891376 3.444117 4.259163 2.141353 4.928196 4.924694 1.101262 3.864146 6.022939 6.020052 6.503745 4.890997 4.884791 1.792391 0.000000 4.582552 3.256357 5.566957 2.925408 3.217247 2.177164 3.483552 4.055471 1.104861 4.321135 4.457390 4.917464 5.091723 3.428026 4.404560 1.777642 1.792420 0.000000 5.779695 6.817418 8.257104 4.700467 3.453617 5.592239 2.176674 3.920360 5.698717 7.004719 1.095948 3.440412 2.180307 2.510792 5.016212 5.763551 6.724283 5.047456 0.000000 5.782544 6.816163 8.258625 4.700419 3.453618 5.590106 3.920361 2.176677 5.693968 7.005524 3.440412 1.095947 2.180304 5.016213 2.510797 5.042546 6.719702 5.757066 4.347976 0.000000 6.575442 7.714117 9.218814 5.429298 3.945346 6.388927 3.443867 3.443867 6.396683 7.918277 2.181642 2.181640 1.095987 4.351508 4.351510 6.021277 7.477623 6.019994 2.513653 2.513651 0.000000 2.947733 3.306442 1.014819 4.392674 5.733758 4.371072 6.529229 6.531064 5.761116 2.102196 7.861007 7.862546 8.453374 6.277324 6.280680 6.391380 5.846153 6.391704 8.571240 8.573738 9.519695 0.000000 3.737540 2.611189 1.017477 4.556249 6.032817 3.984072 6.866092 6.866561 5.080304 2.059534 8.258067 8.258463 8.876908 6.572223 6.573085 5.786879 4.848902 5.787378 8.978039 8.978682 9.971671 1.760931 0.000000 C10H10N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:9,13,11,12,7,8,6,5,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:23SN2NC3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s6;s1s2s3;s7;s8;s11s12;s7;s8;s9;s9;s9;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6088307 0.4036857 0.3658707 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= 5253 NPrTT= 26408 LenC2= 4850 LenP2D= 16398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.15D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -893.617418340227 -893.481606121650 0.135812218577 -893.757284784308 -0.275678662658 -893.738931210258 0.018353574050 -893.852619172800 -0.113687962541 -893.877724921073 -0.025105748274 -893.878795497429 -0.001070576355 -893.879596431462 -0.000800934033 -893.879633149074 -0.000036717611 -893.879633961774 -0.000000812700 -893.879599432029 0.000034529745 -893.879599766069 -0.000000334040 -893.879599634243 0.000000131826 -893.879599818558 -0.000000184315 -893.879599825525 -0.000000006967 -893.879599825842 -0.000000000317 -893.879599825912 -0.000000000070 -893.879599825923 -0.000000000011 -893.879599825928 -0.000000000006 -893.879599826 19 8.902891122725e+02 -3.725316430012e+03 1.127955673250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912342. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.50D-15 1.39D-09 XBig12= 4.06D+02 1.11D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 1.07D+02 2.59D+00. 69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 6.03D-01 9.82D-02. 69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 6.09D-04 3.21D-03. 52 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 9.47D-08 3.39D-05. 12 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 1.07D-11 3.17D-07. 2 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 1.87D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 342 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.438 -0.224 106.925 -0.008 0.083 99.611 363.171 10.688 215.019 -0.048 0.232 196.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT927S 2018-01-19T21:16:53.000+01:00 -88.10636 -14.02602 -13.98413 -9.99224 -9.93232 -9.92260 -9.92164 -9.90959 -9.90852 -9.90847 -9.90763 -9.90762 -9.88411 -7.70767 -5.72971 -5.72562 -5.71852 -0.89147 -0.82699 -0.77985 -0.72384 -0.69142 -0.67537 -0.66890 -0.60325 -0.56318 -0.54575 -0.52599 -0.51231 -0.47554 -0.45915 -0.43129 -0.40565 -0.40109 -0.38143 -0.37653 -0.37279 -0.36319 -0.34650 -0.33731 -0.32722 -0.30890 -0.30453 -0.30415 -0.26403 -0.23175 -0.22988 -0.22724 -0.21320 -0.17081 -0.05061 -0.03970 -0.02991 -0.01210 0.03353 0.04162 0.07376 0.09655 0.10193 0.11514 0.12337 0.12988 0.14095 0.14587 0.15737 0.16015 0.16588 0.19069 0.20705 0.21215 0.21258 0.22215 0.22967 0.25449 0.25725 0.26530 0.27517 0.28664 0.29939 0.30590 0.32350 0.32771 0.34472 0.35574 0.35843 0.36026 0.36275 0.37531 0.38871 0.39732 0.40384 0.41513 0.42175 0.42383 0.43010 0.43335 0.44399 0.46502 0.46563 0.48944 0.50601 0.52204 0.52494 0.53196 0.55020 0.57453 0.59090 0.60624 0.62222 0.62470 0.63460 0.65627 0.66411 0.66631 0.69932 0.73152 0.76086 0.79485 0.82285 0.88129 0.90300 0.90993 0.91591 0.91997 0.94112 0.96137 0.99109 1.03298 1.07400 1.08474 1.08636 1.10991 1.15202 1.16063 1.17711 1.23778 1.28053 1.32097 1.34264 1.46050 1.49426 5.10554 5.12540 5.21911 7.44007 22.30118 22.44400 22.47398 22.55065 22.58055 22.63710 22.65362 22.66863 22.72484 22.77431 31.45323 31.54616 191.69779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S N N C C C C C C C C C C H H H H H H H H H H 0.209398 -0.070511 -0.573643 -0.422840 0.349266 0.342664 -0.377896 -0.378095 -0.776032 -0.187769 -0.216615 -0.216631 -0.238523 0.248409 0.248387 0.235596 0.246587 0.235577 0.227618 0.227618 0.229268 0.325368 0.332801 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N N C C C C C C C C C C 0.209398 -0.070511 0.084527 -0.422840 0.349266 0.342664 -0.129488 -0.129708 -0.058272 -0.187769 0.011002 0.010987 -0.009255 0.00000 2.45701202e-01 -3.82682553e-01 9.98478039e-04 2.01438171e+02 -2.24327796e-01 1.06925196e+02 -7.73095135e-03 8.29890672e-02 9.96106629e+01 -125.4549 -43.2931 -6.8526 -5.7697 -0.0032 -0.0027 -0.0007 5.9479 63.8591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -125.4547 -43.2840 63.8070 71.0902 181.3283 206.3800 228.3463 244.4806 272.4830 309.1127 387.7693 400.8623 401.5669 441.3506 498.7107 535.9260 577.7190 582.0582 597.4579 609.4286 631.7358 668.9781 704.2650 763.7447 855.0939 875.8726 926.5468 933.7024 979.4287 987.7451 997.0542 1013.3503 1032.5098 1040.8903 1073.2219 1073.3751 1171.3633 1183.7128 1248.4567 1266.3668 1305.5096 1318.4468 1365.5387 1392.6062 1427.2987 1462.7749 1467.7747 1476.0524 1560.6017 1570.8385 1579.7881 1611.7020 1620.5195 2990.8079 3069.0402 3113.5723 3122.5540 3129.8617 3141.9893 3150.8321 3164.5212 3558.9725 3712.7503 1.0181 4.1820 5.1591 4.7784 4.7609 4.9586 3.4263 4.7907 1.1765 4.2996 1.4709 4.2043 2.8333 2.4805 5.1118 5.1355 6.3958 4.0857 6.7490 6.8417 6.1238 6.1367 1.7444 1.9379 1.2418 3.5645 2.5557 1.7677 1.3842 6.1084 1.3248 2.4927 1.8520 1.4525 2.1094 1.5990 1.0543 1.1111 3.3600 3.8449 1.3832 6.0882 6.5859 1.2547 2.2055 1.3584 1.0464 1.6228 3.4223 3.7008 5.9470 6.4954 1.8070 1.0373 1.0980 1.0988 1.0844 1.0878 1.0926 1.0969 1.1018 1.0448 1.1047 0.0094 0.0046 0.0124 0.0142 0.0922 0.1244 0.1053 0.1687 0.0515 0.2421 0.1303 0.3980 0.2692 0.2847 0.7491 0.8690 1.2577 0.8155 1.4194 1.4971 1.4399 1.6181 0.5098 0.6660 0.5350 1.6111 1.2927 0.9080 0.7823 3.5113 0.7760 1.5081 1.1633 0.9272 1.4315 1.0855 0.8523 0.9173 3.0855 3.6330 1.3890 6.2354 7.2356 1.4337 2.6472 1.7125 1.3281 2.0831 4.9108 5.3804 8.7447 9.9409 2.7959 5.4666 6.0934 6.2763 6.2299 6.2785 6.3553 6.4163 6.5008 7.7974 8.9723 0.1426 0.0832 2.4967 1.0673 0.0040 6.1634 1.3583 0.4305 107.1539 4.6391 175.9556 0.0793 0.0141 53.7134 1.5409 18.1309 1.0906 6.7730 24.8307 3.6554 2.0210 5.2934 51.3786 56.9377 0.0165 9.0860 21.0545 8.9318 0.0040 1.5526 0.1259 1.9572 3.2193 3.1256 1.1817 10.4795 0.0005 2.3724 102.6898 57.9678 0.0934 20.1171 0.2143 23.1042 6.6709 7.6112 18.8822 21.6527 91.3288 11.6145 1.5145 4.4018 423.2332 24.2669 16.8687 14.3420 1.2267 1.4577 20.1631 36.0878 22.3065 112.8290 44.8518 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.47 -0.17 -0.31 0.00 0.00 0.55 0.47 0.17 -0.31 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 0.02 -0.22 -0.01 -0.02 0.22 -0.01 0.00 0.00 0.18 0.00 0.00 -0.01 0.02 -0.22 -0.01 -0.02 0.22 -0.01 0.00 0.00 -0.01 0.03 -0.38 -0.01 -0.03 0.38 -0.01 -0.02 -0.05 0.17 0.00 0.00 0.24 0.02 0.05 0.17 0.03 -0.39 0.00 -0.03 0.39 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.11 0.00 0.00 0.30 0.00 0.00 -0.22 0.00 0.00 -0.14 0.00 0.00 -0.07 -0.12 0.01 -0.06 0.12 -0.01 -0.06 0.00 0.00 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