Gaussian 09 GINC-KIMIK2069 CBGUSER 000216613 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.17339999999996 0 1 AuxInfo=1/0/N:12,10,9,11,7,8,13,5,6,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22SN2N2N2NNC3C3C3CC3CC3HHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s7;s1;s2s5s10;s9;s3s4s6;s10;s10;s12;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19347.inp" -scrdir="/scratch/" chk=000216613.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 000216613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 9 10 10 10 12 12 12 8 10 7 11 8 13 9 13 11 19 20 13 21 22 8 9 12 11 14 15 16 17 18 1.7594 1.8117 1.411 1.3082 1.348 1.3913 1.3556 1.3915 1.4235 1.018 1.0115 1.3765 1.0063 1.0064 1.41 1.4324 1.4867 1.5041 1.1089 1.1139 1.1005 1.1022 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 8 9 11 11 19 13 13 21 2 2 8 1 1 3 4 4 7 1 1 1 11 11 14 2 2 5 9 9 9 16 16 17 3 3 4 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 10 11 13 13 19 20 20 21 22 22 8 9 9 3 7 7 7 12 12 11 14 15 14 15 15 5 10 10 16 17 18 17 18 18 4 6 6 101.3642 121.129 115.2266 117.9696 114.6495 115.2979 111.2839 120.2605 120.3311 119.3658 124.0595 119.002 116.7484 115.0582 120.4459 124.459 120.7477 117.4601 121.792 111.0047 106.7769 110.4364 113.5183 109.2825 105.6734 117.5836 127.3401 114.8039 112.6715 110.7256 110.6069 108.0761 108.3261 106.1783 124.8289 117.6177 117.5496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 11 11 7 7 13 13 8 8 13 13 9 9 19 19 20 20 21 21 22 22 2 2 9 9 2 2 8 8 4 4 4 7 7 7 1 1 14 14 15 15 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 10 10 10 7 7 11 11 8 8 13 13 9 9 13 13 11 11 11 11 13 13 13 13 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 3 7 11 14 15 8 9 5 10 1 7 4 6 7 12 3 6 2 10 2 10 3 4 3 4 1 3 1 3 4 12 4 12 16 17 18 16 17 18 2 5 2 5 2 5 -158.0319 24.0807 -38.7796 -162.9879 82.5902 -20.6271 164.5543 -175.0624 -1.4032 -178.3248 -0.5337 -0.8242 179.9065 -0.2076 179.9655 1.1912 -179.539 -8.5084 177.0425 -139.7045 45.8464 -179.17 1.5065 -1.5595 179.117 4.1602 -173.5186 179.0858 1.4069 174.2056 -5.9751 -0.9883 178.8309 -4.47 116.7005 -125.8772 175.7051 -63.1244 54.2979 33.374 -152.8167 153.6587 -32.532 -88.6705 85.1389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25499 LenC2= 4678 LenP2D= 15882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.43D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.00923 0.01238 0.01444 0.01485 0.01536 0.01553 0.01777 0.01883 0.01962 0.01997 0.02008 0.02068 0.02147 0.04742 0.05948 0.07130 0.07444 0.07512 0.11445 0.11537 0.15025 0.15977 0.16000 0.16006 0.16016 0.16027 0.16293 0.19625 0.21950 0.23599 0.24821 0.24917 0.24988 0.25001 0.25028 0.25241 0.25954 0.27170 0.31534 0.32191 0.32759 0.33287 0.33465 0.33642 0.33834 0.39164 0.41598 0.42297 0.43027 0.44855 0.45830 0.46415 0.46589 0.46681 0.49019 0.51421 0.51590 0.56793 0.63545 RFO step: Lambda=-1.94064363D-06. 1 2 3 0.00163598 0.00000424 0.00000000 0.00026048 0.00026045 0.00026045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 3.47273 3.58076 2.66604 2.48941 2.55219 2.59409 2.57567 2.59751 2.61638 1.92595 1.91929 2.60319 1.91953 1.91957 2.70026 2.71312 2.84892 2.87781 2.08102 2.08516 2.07967 2.08899 2.08734 1.66760 2.10796 2.02390 2.04511 2.06206 2.12993 2.09118 2.07518 2.08244 2.12556 2.18931 2.07779 2.01115 2.02927 2.09003 2.16297 2.12769 2.05381 2.10164 1.91778 1.84958 1.88230 1.97477 1.92570 1.91017 2.08187 2.16580 2.03502 1.91321 1.93514 1.92655 1.91153 1.92343 1.85331 2.19461 2.04423 2.04435 -2.70249 0.48341 -0.86116 -3.00036 1.23860 -0.39601 2.85756 3.02732 -0.14937 -3.12210 -0.02687 -0.01324 3.13140 -0.01297 3.11876 0.03277 -3.11187 -0.02353 -3.13261 3.12319 0.01411 3.13738 -0.00143 -0.00204 -3.14086 0.10351 -2.99020 3.13690 0.04319 3.01909 -0.11237 -0.02169 3.13003 -0.04323 2.06932 -2.16509 3.08865 -1.08198 0.96679 0.83435 -2.34149 2.89765 -0.27818 -1.23891 1.86844 -0.00032 -0.00022 0.00006 -0.00014 0.00026 -0.00024 0.00003 0.00002 -0.00044 -0.00008 -0.00022 0.00008 0.00004 0.00003 0.00008 -0.00009 0.00008 0.00029 -0.00003 0.00005 0.00001 -0.00001 0.00001 -0.00008 -0.00012 -0.00003 0.00001 -0.00006 -0.00001 0.00007 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00009 0.00016 -0.00007 -0.00002 0.00006 -0.00004 0.00007 -0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00009 -0.00001 0.00010 -0.00004 0.00000 0.00002 0.00003 0.00001 -0.00002 0.00008 -0.00003 -0.00005 0.00004 -0.00003 0.00001 0.00003 0.00005 0.00002 0.00001 0.00008 -0.00003 -0.00004 0.00004 -0.00005 0.00006 0.00000 -0.00001 0.00004 -0.00008 -0.00008 0.00002 -0.00002 0.00008 -0.00004 0.00006 -0.00005 0.00006 0.00006 -0.00001 0.00007 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00003 0.00001 0.00002 0.00002 0.00007 -0.00003 0.00007 -0.00004 0.00002 -0.00009 -0.00074 -0.00090 0.00001 -0.00037 0.00010 0.00018 -0.00001 0.00014 0.00088 0.00030 0.00040 -0.00023 0.00000 0.00003 -0.00003 -0.00012 -0.00025 0.00000 0.00005 0.00021 0.00001 0.00004 0.00005 0.00061 -0.00003 -0.00017 0.00010 -0.00118 -0.00163 -0.00185 0.00016 0.00014 -0.00030 -0.00006 -0.00018 0.00027 -0.00014 0.00020 -0.00002 -0.00021 0.00010 0.00011 0.00033 -0.00016 0.00077 -0.00014 0.00008 -0.00093 -0.00050 0.00048 -0.00017 0.00028 0.00003 0.00020 -0.00020 -0.00026 -0.00006 0.00004 -0.00006 0.00000 -0.00027 -0.00129 0.00206 0.00214 0.00294 0.00046 0.00013 0.00320 0.00058 -0.00018 0.00089 -0.00074 0.00064 0.00016 0.00013 0.00023 -0.00115 0.00051 0.00282 0.00884 0.01114 -0.00047 0.00079 -0.00074 0.00051 0.00026 -0.00084 0.00055 -0.00054 0.00027 0.00030 -0.00002 0.00001 -0.00067 -0.00073 -0.00066 -0.00070 -0.00076 -0.00069 -0.00198 -0.00452 -0.00208 -0.00462 -0.00323 -0.00577 -0.00120 -0.00089 0.00033 0.00017 0.00057 -0.00057 -0.00001 -0.00010 -0.00118 -0.00026 -0.00048 0.00021 0.00008 0.00004 0.00021 -0.00008 0.00020 0.00048 -0.00005 0.00002 0.00003 -0.00004 0.00002 0.00004 -0.00032 0.00008 -0.00015 -0.00062 0.00023 0.00039 -0.00004 0.00008 -0.00003 -0.00028 0.00016 0.00012 -0.00043 0.00092 -0.00040 0.00006 0.00019 -0.00025 0.00040 0.00057 0.00010 -0.00054 -0.00036 -0.00010 0.00021 -0.00052 0.00019 -0.00023 0.00017 -0.00002 0.00025 0.00002 -0.00017 0.00028 -0.00007 -0.00022 -0.00041 -0.00263 0.00070 0.00078 0.00056 0.00069 0.00075 0.00137 -0.00280 -0.00172 0.00065 -0.00095 0.00019 0.00027 -0.00009 0.00051 -0.00063 -0.00612 -0.00225 -0.00613 -0.00225 0.00028 0.00131 -0.00086 0.00017 0.00249 0.00008 0.00243 0.00002 -0.00060 -0.00023 -0.00051 -0.00014 0.00299 0.00326 0.00314 0.00264 0.00290 0.00278 0.00202 -0.00204 0.00266 -0.00140 0.00187 -0.00219 -0.00195 -0.00177 0.00032 -0.00020 0.00068 -0.00040 -0.00002 0.00004 -0.00030 0.00004 -0.00009 -0.00002 0.00008 0.00007 0.00016 -0.00020 -0.00005 0.00050 0.00000 0.00023 0.00003 0.00000 0.00007 0.00079 -0.00027 -0.00008 -0.00006 -0.00027 0.00013 0.00007 0.00012 0.00022 -0.00033 -0.00033 -0.00004 0.00039 -0.00060 0.00115 -0.00042 -0.00015 0.00029 -0.00014 0.00087 0.00034 0.00085 -0.00071 -0.00025 -0.00100 -0.00030 0.00008 0.00000 0.00004 0.00019 0.00018 0.00005 -0.00024 -0.00023 0.00032 -0.00012 -0.00021 -0.00066 -0.00390 0.00276 0.00291 0.00348 0.00112 0.00086 0.00454 -0.00221 -0.00189 0.00154 -0.00168 0.00083 0.00043 0.00003 0.00074 -0.00177 -0.00566 0.00059 0.00269 0.00893 -0.00019 0.00210 -0.00161 0.00068 0.00275 -0.00075 0.00298 -0.00052 -0.00033 0.00007 -0.00052 -0.00012 0.00232 0.00253 0.00248 0.00193 0.00215 0.00209 0.00005 -0.00655 0.00061 -0.00598 -0.00139 -0.00798 3.47078 3.57900 2.66635 2.48922 2.55286 2.59370 2.57565 2.59754 2.61608 1.92599 1.91921 2.60317 1.91961 1.91964 2.70042 2.71292 2.84887 2.87832 2.08102 2.08539 2.07970 2.08899 2.08741 1.66839 2.10769 2.02381 2.04505 2.06179 2.13006 2.09126 2.07530 2.08266 2.12523 2.18898 2.07775 2.01154 2.02867 2.09117 2.16255 2.12754 2.05410 2.10150 1.91865 1.84993 1.88314 1.97406 1.92546 1.90917 2.08157 2.16588 2.03502 1.91325 1.93533 1.92673 1.91158 1.92319 1.85308 2.19493 2.04411 2.04413 -2.70315 0.47951 -0.85841 -2.99745 1.24208 -0.39489 2.85842 3.03187 -0.15158 -3.12399 -0.02533 -0.01492 3.13223 -0.01254 3.11879 0.03350 -3.11365 -0.02918 -3.13201 3.12588 0.02305 3.13719 0.00066 -0.00365 -3.14018 0.10625 -2.99095 3.13987 0.04267 3.01876 -0.11231 -0.02221 3.12991 -0.04091 2.07186 -2.16261 3.09059 -1.07983 0.96888 0.83439 -2.34803 2.89826 -0.28416 -1.24030 1.86046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000091 0.006275 0.001636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.520463e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 9 10 10 10 12 12 12 8 10 7 11 8 13 9 13 11 19 20 13 21 22 8 9 12 11 14 15 16 17 18 1.8377 1.8949 1.4108 1.3173 1.3506 1.3727 1.363 1.3745 1.3845 1.0192 1.0156 1.3775 1.0158 1.0158 1.4289 1.4357 1.5076 1.5229 1.1012 1.1034 1.1005 1.1054 1.1046 -DE/DX = -0.0003|-DE/DX = -0.0002|-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 = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 7 8 9 11 11 19 13 13 21 2 2 8 1 1 3 4 4 7 1 1 1 11 11 14 2 2 5 9 9 9 16 16 17 3 3 4 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 10 11 13 13 19 20 20 21 22 22 8 9 9 3 7 7 7 12 12 11 14 15 14 15 15 5 10 10 16 17 18 17 18 18 4 6 6 95.5462 120.7771 115.9608 117.1759 118.1473 122.036 119.816 118.8992 119.315 121.7857 125.4383 119.0486 115.2303 116.2683 119.7497 123.9292 121.9079 117.6748 120.4149 109.881 105.9734 107.8476 113.1462 110.3347 109.4445 119.2824 124.091 116.5981 109.6189 110.8751 110.3833 109.5227 110.2044 106.1868 125.7419 117.1255 117.1324 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 10 8 8 8 11 11 7 7 13 13 8 8 13 13 9 9 19 19 20 20 21 21 22 22 2 2 9 9 2 2 8 8 4 4 4 7 7 7 1 1 14 14 15 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 8 8 10 10 10 7 7 11 11 8 8 13 13 9 9 13 13 11 11 11 11 13 13 13 13 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 3 7 11 14 15 8 9 5 10 1 7 4 6 7 12 3 6 2 10 2 10 3 4 3 4 1 3 1 3 4 12 4 12 16 17 18 16 17 18 2 5 2 5 2 -154.8412 27.6972 -49.3409 -171.9081 70.9668 -22.6899 163.726 173.4529 -8.5585 -178.8833 -1.5395 -0.7584 179.4162 -0.743 178.6918 1.8775 -178.2972 -1.348 -179.4852 178.9459 0.8087 179.7586 -0.0822 -0.1171 -179.9578 5.9304 -171.326 179.731 2.4746 172.9811 -6.4385 -1.2426 179.3377 -2.4769 118.5634 -124.0505 176.9668 -61.9929 55.3932 47.8046 -134.1573 166.0233 -15.9387 -70.9845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 186.17339999999996 AuxInfo=1/0/N:12,10,9,11,7,8,13,5,6,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22SN2N2N2NNC3C3C3CC3CC3HHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s7;s1;s2s5s10;s9;s3s4s6;s10;s10;s12;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.112741 0.000000 2.630883 3.736699 0.000000 4.520338 3.692471 2.466474 0.000000 3.998073 2.337201 5.672404 6.013419 0.000000 4.996032 5.522985 2.367696 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74104 1.22735 0.97768 1.00724 1.08578 0.81595 1.79046 1.79847 1.80824 0.21159 0.21059 0.20900 0.60557 0.70522 0.83042 0.25882 0.56209 0.80549 1.15962 0.83046 0.87393 0.72673 0.91987 1.12557 0.92285 -0.10063 0.27510 0.30757 1.15969 0.83040 0.87963 0.73464 0.91669 1.12043 0.90804 -0.07761 0.26224 0.29996 1.15972 0.83037 0.88294 0.73547 1.05444 0.99430 0.89105 0.14994 0.07564 0.31042 1.15928 0.83108 0.83830 0.76958 0.96153 0.97939 1.15608 0.18960 0.17810 0.51787 1.15904 0.83137 0.82273 0.71715 0.96008 1.00386 1.20074 0.18254 0.16789 0.53513 1.17421 0.81407 0.75086 0.32805 0.86071 0.90448 0.86739 -0.00088 -0.06983 0.22388 1.17430 0.81399 0.75238 0.58172 0.88474 0.91610 0.80898 0.03352 0.15898 0.26007 1.17446 0.81393 0.77516 0.34257 0.87623 0.93712 0.72998 0.01767 -0.06028 0.20104 1.17419 0.81421 0.71446 0.80535 0.88312 0.88019 0.94408 0.17690 0.12518 0.28085 1.17444 0.81424 0.77314 0.29379 0.85438 0.87518 0.79516 -0.01683 0.11745 0.18587 1.17416 0.81429 0.72666 0.70663 0.95122 0.87082 0.92904 0.22855 0.15737 0.21863 1.17445 0.81432 0.77984 0.27131 0.85606 0.87231 0.78744 0.05488 0.27992 0.19182 0.50440 0.23453 0.50114 0.20096 0.50793 0.24672 0.50668 0.25730 0.50501 0.25102 0.49483 0.19559 0.50508 0.20557 0.49336 0.17676 0.49376 0.17693 -2.2463 -0.0566 -0.1689 2.2534 -54.5686 -85.2355 -85.3230 1.7307 2.7023 1.6713 20.4738 -10.1932 -10.2806 1.7307 2.7023 1.6713 29.2908 -62.7605 -11.9220 3.6031 20.5108 -27.2775 5.8028 -14.5346 -5.1110 -7.6869 -1586.8478 -1200.3475 -120.1455 146.4309 132.4391 76.1381 -13.4919 23.5797 -10.1424 -517.1504 -440.9415 -223.1725 21.9414 9.1030 13.7520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.17339999999996 AuxInfo=1/0/N:12,10,9,11,7,8,13,5,6,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22SN2N2N2NNC3C3C3CC3CC3HHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s7;s1;s2s5s10;s9;s3s4s6;s10;s10;s12;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.193232 0.000000 2.719922 3.758758 0.000000 4.605772 3.710077 2.445026 0.000000 3.943307 2.331626 5.650026 6.029754 0.000000 5.061996 5.529199 2.346577 2.348204 7.696639 0.000000 2.832827 1.410805 2.453601 2.446969 3.635247 4.127031 0.000000 1.837688 2.523874 1.350559 2.768669 4.302060 3.560000 1.428917 0.000000 4.134673 2.453295 2.800899 1.362988 4.780190 3.582873 1.435721 2.419102 0.000000 1.894859 2.510666 4.001914 5.179730 2.474691 6.259820 2.899125 2.764179 4.288154 0.000000 2.805753 1.317339 4.296938 4.810484 1.384526 6.364607 2.372288 2.948383 3.650088 1.522874 0.000000 5.387356 2.888243 4.308113 2.457494 4.984175 4.804798 2.554538 3.821910 1.507584 5.145875 4.164591 0.000000 3.993747 4.153605 1.372735 1.374542 6.331937 1.377550 2.749680 2.309021 2.336329 5.008377 5.007057 3.712606 0.000000 2.439603 3.408482 4.918673 6.253521 2.604054 7.229075 3.951853 3.734151 5.359661 1.101228 2.202329 6.169379 6.016650 0.000000 2.467720 2.918826 4.098929 5.152155 3.120283 6.212867 3.109171 3.001158 4.330176 1.103419 2.168996 5.158613 5.007564 1.799790 0.000000 6.255518 3.966786 4.774754 2.516382 6.081057 4.728348 3.457089 4.562764 2.144312 6.168524 5.250607 1.100514 3.887659 7.214122 6.130389 0.000000 5.603768 2.939577 4.825338 3.184323 4.768086 5.484739 2.882174 4.196102 2.163910 5.021832 4.050721 1.105444 4.359549 6.018193 4.865888 1.801732 0.000000 5.550406 2.760165 4.811177 3.210300 4.620817 5.494731 2.829987 4.166815 2.157055 5.236987 4.028140 1.104572 4.364167 6.168230 5.446910 1.808555 1.767163 0.000000 4.735465 2.522210 6.141004 6.170481 1.019170 8.024961 3.925642 4.825984 4.855195 3.405440 2.070492 4.777233 6.654814 3.617569 3.998890 5.840469 4.570326 4.234032 0.000000 4.231293 3.260725 6.284349 6.903919 1.015647 8.438912 4.471853 4.941080 5.696262 2.652844 2.107198 5.967274 7.094003 2.354049 3.285513 7.066817 5.700673 5.634412 1.760568 0.000000 5.983657 6.074257 3.267732 2.517552 8.329805 1.015769 4.701513 4.372893 3.872531 7.060397 7.029934 4.853420 2.069271 8.069247 6.975876 4.545071 5.563579 5.586303 8.568201 9.129229 0.000000 5.082180 6.101487 2.523257 3.272094 8.139876 1.015793 4.709618 3.863364 4.403080 6.486564 6.789904 5.718131 2.073574 7.373681 6.455281 5.714413 6.368690 6.370503 8.558237 8.804047 1.775000 0.000000 1.1842975 0.5547172 0.3857248 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25499 LenC2= 4676 LenP2D= 15853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.46D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -942.945786015287 -942.968690806939 -0.022904791652 -943.150923578420 -0.182232771481 -943.154607698888 -0.003684120469 -943.185918796348 -0.031311097460 -943.188272011964 -0.002353215616 -943.188449603403 -0.000177591439 -943.188466152321 -0.000016548919 -943.188470641508 -0.000004489186 -943.188419736035 0.000050905473 -943.188419493513 0.000000242522 -943.188419938065 -0.000000444551 -943.188420057157 -0.000000119092 -943.188420071118 -0.000000013961 -943.188420071576 -0.000000000458 -943.188420071628 -0.000000000052 -943.188420071632 -0.000000000005 -943.188420071640 -0.000000000008 -943.188420072 18 9.399547770873e+02 -3.967015376365e+03 1.208819728958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.83771560e-01 -2.22615195e-02 -6.64661619e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.001532926 0.042247430 -0.013953504 0.003372872 -0.001977443 0.004001956 0.021854236 -0.008524375 -0.000121526 0.015366114 0.013324841 0.000395438 0.014391072 0.008313995 -0.006814645 -0.007365705 -0.001800247 -0.000701342 -0.001768592 -0.013531662 -0.001171576 0.013236225 -0.009688893 0.003612253 0.002417103 0.011905741 -0.000178786 -0.017598116 -0.004312238 0.020292577 -0.022877840 -0.019661385 -0.004648970 -0.005404283 -0.013821225 -0.001972766 -0.014740995 -0.003558601 -0.000011518 0.002620511 -0.004022203 -0.001656167 0.000700897 -0.001160031 -0.003837676 0.002703953 0.004446617 0.000285122 -0.002395686 -0.000474541 0.001585527 -0.002035991 0.000250191 0.000014895 0.004933776 -0.008518864 0.002044555 -0.011474150 0.009869488 0.002574809 0.003955692 -0.009118557 0.000307171 -0.001424021 0.009811962 -0.000045826 0.042247430 0.010088424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -943.200620111929 -943.200729253611 -0.000109141682 -943.200723978386 0.000005275225 -943.200731197894 -0.000007219508 -943.200646021864 0.000085176030 -943.200645645122 0.000000376742 -943.200646217131 -0.000000572009 -943.200646320736 -0.000000103606 -943.200646344024 -0.000000023288 -943.200646344101 -0.000000000076 -943.200646344193 -0.000000000092 -943.200646344186 0.000000000007 -943.200646344185 0.000000000001 -943.200646344 13 9.396354426757e+02 -3.956316600312e+03 1.203796659562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.098085 -14.029293 -14.006936 -13.992988 -13.985420 -13.985416 -9.994186 -9.992737 -9.965976 -9.949892 -9.944936 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0.861318 0.888832 0.901691 0.922799 0.940950 0.961063 0.971700 0.998081 1.067768 1.075603 1.083347 1.115351 1.141289 1.165287 1.188921 1.219145 1.301944 1.331925 1.369978 1.427857 1.447896 1.487709 5.124302 5.136267 5.221271 7.450801 22.363999 22.437535 22.468993 22.576668 22.593413 22.653202 22.717190 31.448778 31.466277 31.542335 31.549741 31.564953 191.706629 121.096018 22.046364 22.046045 22.045507 22.045661 22.045745 15.957781 15.958213 15.954891 15.956136 15.955731 15.954460 15.955252 18.392868 17.453688 17.459892 17.473338 1.822245 1.878620 1.898010 2.060008 1.986044 1.895404 1.830886 1.616495 1.738617 1.855834 1.705332 1.759807 1.375878 1.478378 1.634078 1.609063 1.506661 1.406568 1.294136 1.110492 1.534267 1.416514 1.261257 1.353046 1.288315 1.543660 1.657399 1.477283 1.936192 1.664041 1.840731 1.911573 1.942330 1.730970 1.886739 1.780677 1.990042 1.972760 2.300326 1.502726 1.415067 1.423451 1.783814 1.500532 1.245874 1.192341 1.282014 1.493062 1.109807 1.655611 1.655591 1.581023 1.468760 1.483060 1.962285 1.436412 1.362462 1.389492 1.143169 1.380477 1.422852 1.488072 1.418624 1.970644 1.782419 1.786510 1.798520 2.178647 1.839490 1.887001 1.890363 2.038533 2.063943 2.133610 2.353885 2.152715 2.243152 2.792929 2.694588 2.959113 2.294274 2.088087 2.328598 2.328138 3.285694 2.861911 2.516987 2.591310 2.457275 2.279947 2.163763 2.130394 2.368814 2.077920 2.085696 2.502490 2.544567 2.672574 2.596979 2.658061 2.711928 2.685062 3.149842 3.071703 3.201434 2.761215 2.883696 2.841362 2.722223 2.667123 2.696386 2.767558 2.717375 2.801032 2.621716 2.718058 2.688419 3.518607 3.535206 4.093066 4.033620 3.986154 13.839494 13.884578 13.870900 29.776285 57.410604 57.404998 57.403032 57.392445 57.404106 57.389897 57.388168 80.072110 80.072221 80.071541 80.069797 80.070421 495.267675 9.396354426757D+02 PT858.300S 2017-11-22T04:30:24.000+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 S N N N N N C C C C C C C H H H H H H H H H 0.349005 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09809 -14.02929 -14.00694 -13.99299 -13.98542 -13.98542 -9.99419 -9.99274 -9.96598 -9.94989 -9.94494 -9.93492 -9.87774 -7.69902 -5.72201 -5.71770 -5.70814 -0.91370 -0.88899 -0.82947 -0.81265 -0.80838 -0.73297 -0.69964 -0.65310 -0.61702 -0.59117 -0.54733 -0.53207 -0.50258 -0.49460 -0.46339 -0.44996 -0.43193 -0.42682 -0.41293 -0.39068 -0.36037 -0.35406 -0.34888 -0.33946 -0.32735 -0.30904 -0.28793 -0.26512 -0.25463 -0.23078 -0.22403 -0.20612 -0.18293 -0.16690 -0.06027 -0.05052 -0.00553 0.01262 0.02940 0.05480 0.07757 0.09247 0.09947 0.11442 0.11483 0.12712 0.14714 0.14958 0.15794 0.17305 0.19225 0.19546 0.20245 0.22967 0.23895 0.24560 0.25158 0.25855 0.26976 0.28124 0.28240 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74109 1.22728 0.97869 1.00689 1.08905 0.84653 1.79013 1.79697 1.80727 0.21203 0.21129 0.20958 0.59463 0.67875 0.81212 0.32433 0.57980 0.80660 1.15958 0.83052 0.86930 0.72510 0.90836 1.10738 0.95829 -0.09514 0.27659 0.31678 1.15965 0.83044 0.87860 0.72363 0.92416 1.12513 0.90813 -0.08350 0.25856 0.29990 1.15971 0.83037 0.88324 0.73279 1.05047 1.00087 0.89216 0.15238 0.06977 0.30866 1.15909 0.83133 0.82231 0.73174 0.96030 1.02549 1.15903 0.16830 0.26421 0.49154 1.15906 0.83137 0.82150 0.72412 0.95624 0.99730 1.20284 0.18540 0.17682 0.53833 1.17426 0.81408 0.75222 0.34269 0.86403 0.89585 0.85695 -0.01992 -0.08240 0.22183 1.17439 0.81402 0.74711 0.60713 0.86852 0.88741 0.80313 0.05875 0.15265 0.25725 1.17448 0.81394 0.77261 0.36175 0.87161 0.92926 0.73203 0.02328 -0.04772 0.20523 1.17427 0.81421 0.71409 0.81180 0.88341 0.86126 0.92132 0.22280 0.13080 0.25946 1.17444 0.81426 0.77287 0.26966 0.85709 0.86297 0.80458 -0.01864 0.11437 0.17326 1.17418 0.81429 0.72681 0.70970 0.94961 0.86163 0.92673 0.22254 0.15913 0.21996 1.17440 0.81432 0.78018 0.25368 0.86039 0.87914 0.79775 0.05120 0.27624 0.19090 0.50905 0.24024 0.50503 0.19367 0.50818 0.25178 0.50598 0.26231 0.50454 0.25111 0.48663 0.18573 0.49432 0.19010 0.48893 0.18222 0.48916 0.18231 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 S N N N N N C C C C C C C H H H H H H H H H 0.286987 -0.056761 -0.024689 -0.080421 -0.613354 -0.592982 0.180409 -0.370352 0.163528 -0.793431 0.175132 -0.764582 -0.078192 0.250715 0.301295 0.240034 0.231708 0.244351 0.327644 0.315587 0.328841 0.328531 0.00000 -1.32774260e+00 -9.76285459e-02 3.56288311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3748 -0.2481 0.9056 3.5030 -49.9195 -86.0813 -85.3494 3.0813 -1.7384 1.8672 23.8639 -12.2979 -11.5660 3.0813 -1.7384 1.8672 -10.4124 -61.4712 -2.0611 5.5877 11.8078 -4.3232 5.6700 -16.4174 -3.3547 -8.5123 -1436.1546 -1217.7253 -130.6098 165.1204 23.1812 85.1436 -0.3656 -2.6022 3.7486 -524.0166 -441.5528 -225.5949 29.0507 3.7969 20.9162 0 -943.2006463 3.802E-9 1.758E-4 17.7422075,-9.14318,-8.5990275,2.2908802,-1.2924678,1.3882534 C01 [X(C7H9N5S1)] -1.3277426 -0.0976285 0.3562883 @ 0.000109997 -0.000227576 0.000190418 -0.000214279 -0.000081398 0.000091161 0.000450038 -0.000025711 0.000133279 0.000061649 0.000022876 0.000025103 0.000127653 0.000030612 0.000296199 0.000041355 0.000033118 0.000107985 0.000199798 -0.000112739 0.000120464 -0.000626913 0.000147144 -0.000201419 -0.000031583 0.000085391 0.000080924 0.000309083 0.000318846 0.000068876 -0.000319890 -0.000210505 -0.000595133 -0.000050625 -0.000086894 0.000027582 -0.000318519 0.000119542 -0.000299558 0.000010546 -0.000042152 -0.000000466 -0.000042607 0.000013566 0.000061551 0.000020822 0.000022228 0.000005226 -0.000038272 0.000010012 -0.000032627 0.000003846 -0.000017113 -0.000013216 0.000074674 0.000076611 0.000005468 0.000204664 -0.000075212 -0.000057479 0.000021207 -0.000033445 -0.000013099 0.000007354 0.000032800 -0.000001238 186.17339999999996 AuxInfo=1/0/N:12,10,9,11,7,8,13,5,6,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22SN2N2N2NNC3C3C3CC3CC3HHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s7;s1;s2s5s10;s9;s3s4s6;s10;s10;s12;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000216613 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H9N5S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.17339999999996 0 1 AuxInfo=1/0/N:12,10,9,11,7,8,13,5,6,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22SN2N2N2NNC3C3C3CC3CC3HHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s7;s1;s2s5s10;s9;s3s4s6;s10;s10;s12;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1475.inp" -scrdir="/scratch/" chk=000216613-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 000216613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000644 0.000170 0.068053 0.015509 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.628985e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.6838463910 156 360 156 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.17339999999996 AuxInfo=1/0/N:12,10,9,11,7,8,13,5,6,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22SN2N2N2NNC3C3C3CC3CC3HHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s7;s1;s2s5s10;s9;s3s4s6;s10;s10;s12;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.193232 0.000000 2.719921 3.758758 0.000000 4.605771 3.710077 2.445026 0.000000 3.943307 2.331626 5.650027 6.029755 0.000000 5.061996 5.529199 2.346577 2.348203 7.696639 0.000000 2.832826 1.410806 2.453601 2.446970 3.635247 4.127031 0.000000 1.837688 2.523875 1.350559 2.768669 4.302060 3.560000 1.428916 0.000000 4.134673 2.453295 2.800900 1.362989 4.780191 3.582874 1.435721 2.419102 0.000000 1.894858 2.510667 4.001914 5.179730 2.474692 6.259820 2.899124 2.764179 4.288154 0.000000 2.805753 1.317340 4.296938 4.810484 1.384526 6.364607 2.372289 2.948383 3.650089 1.522874 0.000000 5.387356 2.888243 4.308113 2.457495 4.984175 4.804798 2.554538 3.821910 1.507584 5.145875 4.164591 0.000000 3.993746 4.153605 1.372735 1.374542 6.331937 1.377549 2.749680 2.309021 2.336330 5.008377 5.007058 3.712606 0.000000 2.439603 3.408483 4.918673 6.253522 2.604054 7.229076 3.951853 3.734151 5.359662 1.101228 2.202330 6.169379 6.016651 0.000000 2.467720 2.918826 4.098929 5.152156 3.120283 6.212867 3.109171 3.001158 4.330176 1.103418 2.168996 5.158614 5.007565 1.799790 0.000000 6.255518 3.966786 4.774754 2.516382 6.081058 4.728348 3.457090 4.562764 2.144313 6.168524 5.250607 1.100515 3.887659 7.214123 6.130390 0.000000 5.603767 2.939577 4.825338 3.184323 4.768086 5.484740 2.882175 4.196102 2.163910 5.021832 4.050721 1.105444 4.359549 6.018194 4.865888 1.801732 0.000000 5.550405 2.760165 4.811177 3.210300 4.620818 5.494731 2.829988 4.166815 2.157054 5.236987 4.028140 1.104572 4.364167 6.168231 5.446910 1.808555 1.767163 0.000000 4.735465 2.522210 6.141005 6.170482 1.019171 8.024961 3.925643 4.825984 4.855195 3.405441 2.070491 4.777233 6.654815 3.617570 3.998890 5.840470 4.570326 4.234032 0.000000 4.231293 3.260725 6.284349 6.903919 1.015646 8.438912 4.471852 4.941080 5.696262 2.652845 2.107197 5.967273 7.094003 2.354049 3.285513 7.066817 5.700672 5.634412 1.760568 0.000000 5.983656 6.074257 3.267732 2.517551 8.329805 1.015770 4.701513 4.372893 3.872531 7.060397 7.029935 4.853420 2.069271 8.069247 6.975877 4.545071 5.563579 5.586302 8.568202 9.129228 0.000000 5.082180 6.101488 2.523257 3.272095 8.139877 1.015794 4.709619 3.863365 4.403080 6.486564 6.789905 5.718132 2.073574 7.373682 6.455282 5.714413 6.368691 6.370503 8.558238 8.804047 1.775000 0.000000 C7H9N5S 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 0 186.17339999999996 AuxInfo=1/0/N:12,10,9,11,7,8,13,5,6,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22SN2N2N2NNC3C3C3CC3CC3HHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s7;s1;s2s5s10;s9;s3s4s6;s10;s10;s12;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1842975 0.5547172 0.3857248 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25499 LenC2= 4676 LenP2D= 15853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.46D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -942.958611874609 -942.952070436309 0.006541438300 -943.138258704472 -0.186188268163 -943.155770009384 -0.017511304912 -943.197118088466 -0.041348079082 -943.200114427062 -0.002996338596 -943.200493456642 -0.000379029580 -943.200527775978 -0.000034319336 -943.200535279492 -0.000007503514 -943.200631073912 -0.000095794420 -943.200630896194 0.000000177718 -943.200631240788 -0.000000344594 -943.200631347254 -0.000000106466 -943.200631366720 -0.000000019466 -943.200631367762 -0.000000001042 -943.200631367846 -0.000000000084 -943.200631367857 -0.000000000011 -943.200631367868 -0.000000000011 -943.200631368 18 9.396354996875e+02 -3.956316642565e+03 1.203796665119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 6.87D+02 1.52D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 1.41D+02 2.76D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 1.02D+00 1.13D-01. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 6.06D-04 2.53D-03. 52 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 1.20D-07 3.27D-05. 10 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 1.14D-11 3.75D-07. 2 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 2.35D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 328 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.611 5.780 134.984 1.171 0.638 63.462 464.938 14.242 275.691 3.137 7.305 102.297 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873.900S 2017-11-22T04:36:10.000+01:00 -88.09809 -14.02930 -14.00694 -13.99298 -13.98542 -13.98541 -9.99418 -9.99274 -9.96597 -9.94989 -9.94493 -9.93493 -9.87773 -7.69902 -5.72202 -5.71771 -5.70814 -0.91369 -0.88900 -0.82947 -0.81265 -0.80838 -0.73297 -0.69964 -0.65310 -0.61703 -0.59117 -0.54733 -0.53207 -0.50259 -0.49460 -0.46338 -0.44997 -0.43193 -0.42682 -0.41293 -0.39067 -0.36037 -0.35405 -0.34888 -0.33946 -0.32735 -0.30904 -0.28793 -0.26512 -0.25463 -0.23078 -0.22403 -0.20612 -0.18292 -0.16690 -0.06027 -0.05052 -0.00553 0.01262 0.02940 0.05480 0.07757 0.09248 0.09947 0.11442 0.11483 0.12712 0.14714 0.14958 0.15796 0.17305 0.19226 0.19546 0.20246 0.22968 0.23896 0.24560 0.25160 0.25860 0.26974 0.28124 0.28244 0.29610 0.30223 0.32516 0.33584 0.34158 0.35301 0.35744 0.37467 0.38199 0.38559 0.39550 0.40740 0.41343 0.41956 0.44319 0.46404 0.46887 0.47528 0.48333 0.50478 0.52813 0.54780 0.55377 0.56713 0.57095 0.59125 0.61912 0.63534 0.64706 0.66836 0.66899 0.68864 0.72661 0.73324 0.75283 0.77156 0.80648 0.83680 0.85766 0.86133 0.88883 0.90169 0.92279 0.94095 0.96103 0.97170 0.99810 1.06776 1.07561 1.08335 1.11535 1.14130 1.16529 1.18892 1.21914 1.30195 1.33193 1.36999 1.42786 1.44792 1.48772 5.12430 5.13627 5.22128 7.45080 22.36400 22.43754 22.46900 22.57667 22.59342 22.65321 22.71719 31.44878 31.46628 31.54234 31.54975 31.56495 191.70662 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 S N N N N N C C C C C C C H H H H H H H H H 0.287001 -0.056785 -0.024810 -0.080485 -0.613381 -0.592995 0.180211 -0.370209 0.163604 -0.793417 0.175220 -0.764612 -0.078058 0.250705 0.301275 0.240033 0.231713 0.244359 0.327657 0.315597 0.328842 0.328535 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 N N N C C C C C C C 0.287001 -0.056785 -0.024810 -0.080485 0.029873 0.064382 0.180211 -0.370209 0.163604 -0.241437 0.175220 -0.048507 -0.078058 0.00000 1.31888874e+00 1.86639493e-01 3.53742040e-01 2.15610712e+02 5.77999651e+00 1.34984241e+02 1.17099274e+00 6.37698088e-01 6.34620428e+01 -0.0026 -0.0020 -0.0017 3.5258 5.0632 9.2600 62.3280 86.0489 108.9276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.3187 86.0434 108.9239 142.3498 195.9927 213.8945 221.0020 281.8071 336.3514 337.5326 363.5077 387.9066 411.9158 428.5594 437.8019 512.7289 516.7587 542.3285 546.9373 556.3542 598.7506 615.0733 677.9617 718.9935 773.0471 783.8181 840.2203 868.7069 897.9352 953.3164 992.1469 1040.4173 1046.4033 1072.3788 1145.6945 1204.5963 1249.0398 1278.1833 1311.8347 1364.6623 1386.1907 1390.9725 1433.8293 1442.2354 1451.0558 1471.1367 1477.4795 1546.0938 1595.0672 1604.4056 1634.8097 2993.1534 3025.3596 3071.7644 3107.0433 3123.9070 3540.1669 3565.1233 3699.2358 3725.2779 4.7522 1.0228 3.0750 5.5703 5.7528 4.7928 4.3815 3.0031 1.5191 5.2019 3.0038 4.3567 3.7175 4.8245 1.2064 1.1376 1.8469 3.9897 4.2278 3.8476 2.2037 4.7334 7.6903 5.5551 7.6856 8.5056 5.6340 3.5593 1.8351 4.1894 1.9376 1.6005 1.8302 2.1689 1.2394 2.9239 1.3170 5.3570 7.5619 4.0208 1.5934 2.9252 1.1336 1.4966 1.1049 2.6181 3.8046 4.2833 1.6848 1.5789 2.7821 1.0371 1.0592 1.0956 1.1053 1.1005 1.0454 1.0439 1.1039 1.1059 0.0109 0.0045 0.0215 0.0665 0.1302 0.1292 0.1261 0.1405 0.1013 0.3492 0.2339 0.3862 0.3716 0.5221 0.1362 0.1762 0.2906 0.6914 0.7452 0.7017 0.4655 1.0551 2.0826 1.6920 2.7061 3.0788 2.3435 1.5826 0.8718 2.2433 1.1237 1.0208 1.1807 1.4696 0.9585 2.4997 1.2105 5.1565 7.6672 4.4118 1.8039 3.3346 1.3731 1.8342 1.3708 3.3385 4.8933 6.0326 2.5256 2.3946 4.3808 5.4741 5.7119 6.0906 6.2868 6.3277 7.7196 7.8175 8.9004 9.0427 2.2036 0.6926 5.3411 3.2411 4.4305 1.8883 3.3624 9.7149 86.1337 2.9461 28.2043 4.5857 26.8235 25.0976 317.0451 2.4046 59.3583 5.7473 9.5721 2.2353 52.3215 17.4558 12.5773 5.8869 2.5836 5.4518 41.1681 0.5626 5.6302 10.5363 10.4892 4.8678 7.8739 2.6945 16.4729 29.1463 4.7969 5.0907 87.3201 97.4215 89.1631 1.0808 23.1001 3.5906 16.5832 178.3826 149.1834 178.4901 60.6020 655.9959 495.2162 11.7069 30.3194 13.8988 7.5789 14.2980 112.7684 144.2422 36.4398 46.2268 16 7 7 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