Gaussian 09 GINC-KIMIK2029 CBGUSER 000137798 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.17199999999997 0 1 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15236.inp" -scrdir="/scratch/" chk=000137798.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137798 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 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 2 6 3 4 5 12 13 14 15 16 17 18 19 20 7 8 9 21 10 22 11 23 11 24 25 1.8351 1.7857 1.5314 1.5314 1.5313 1.0963 1.0975 1.0939 1.0964 1.0965 1.0963 1.0939 1.0974 1.0962 1.3933 1.3932 1.3948 1.087 1.3949 1.0871 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 2 1 1 1 3 3 4 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 3 4 5 4 5 5 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 7 8 8 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 100.8264 108.6903 108.3712 108.6986 110.3085 110.4041 110.3102 112.2022 109.8822 113.2671 106.6294 108.9116 105.5315 111.7045 111.7017 110.8259 108.0876 107.1456 107.1471 113.2671 109.8927 112.1919 105.5401 108.8997 106.6339 119.8774 119.8847 120.2379 119.8824 121.2432 118.8732 119.8756 121.2553 118.8678 119.9982 120.0048 119.9969 120.0011 120.0099 119.9889 120.0048 119.9959 119.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 6 6 6 2 2 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 8 8 1 1 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 4 5 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 25 59.9992 179.8946 -60.2031 89.9973 -90.0192 52.2924 170.7358 -71.5249 -66.3908 52.0526 169.7919 171.4315 -70.1251 47.6142 60.6017 -60.6009 -179.9996 179.4796 58.277 -61.1217 -58.2873 -179.49 61.1114 71.473 -170.7698 -52.3204 -47.661 70.0962 -171.4544 -169.8377 -52.0806 66.3689 179.9961 0.4003 0.0127 -179.5831 -179.9899 -0.4023 -0.0065 179.5811 -0.0138 -179.9135 179.5916 -0.3081 0.0013 179.9037 -179.5961 0.3062 0.0087 -179.9535 179.9084 -0.0538 -0.0024 179.9597 -179.9048 0.0573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4639 LenP2D= 15776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.01D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00351 0.00351 0.00409 0.00559 0.01917 0.02156 0.02156 0.02158 0.02159 0.02161 0.02168 0.02188 0.02209 0.03383 0.05435 0.05470 0.05483 0.05660 0.05661 0.05690 0.06131 0.06788 0.14566 0.15144 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16009 0.16079 0.16200 0.16810 0.16917 0.21995 0.22000 0.23763 0.24957 0.25109 0.28849 0.29225 0.29299 0.31277 0.33965 0.34009 0.34082 0.34093 0.34099 0.34158 0.34324 0.34367 0.34797 0.35154 0.35236 0.35266 0.35270 0.35819 0.42263 0.42564 0.46485 0.46588 0.46711 0.49885 RFO step: Lambda=-3.24446570D-06. 1 2 3 0.00183029 0.00000297 0.00000000 0.00000261 0.00000158 0.00000158 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.69647 3.48813 2.91141 2.91919 2.91143 2.08683 2.09387 2.08685 2.08765 2.08765 2.09145 2.08686 2.09388 2.08683 2.67735 2.67736 2.67257 2.06910 2.67257 2.06910 2.67324 2.07077 2.67324 2.07077 2.07077 1.79428 1.91160 1.79942 1.91157 1.94451 1.94644 1.94452 1.93826 1.91484 1.94172 1.89154 1.89230 1.88361 1.94189 1.94186 1.90942 1.89296 1.88806 1.88808 1.94170 1.91485 1.93826 1.88362 1.89231 1.89154 2.09562 2.09563 2.09048 2.09516 2.08207 2.10589 2.09515 2.08208 2.10588 2.09718 2.08898 2.09701 2.09719 2.08897 2.09701 2.09114 2.09600 2.09600 1.06985 3.14156 -1.06992 1.59967 -1.60000 1.01539 3.10608 -1.09411 -0.96405 1.12663 -3.07355 3.13427 -1.05823 1.02477 1.05640 -1.05653 3.14153 3.10504 0.99212 -1.09301 -0.99221 -3.10514 1.09292 1.09403 -3.10615 -1.01546 -1.02487 1.05814 -3.13436 3.07347 -1.12672 0.96397 3.09585 -0.03267 0.01216 -3.11636 -3.09586 0.03268 -0.01217 3.11637 -0.00379 -3.13902 3.12455 -0.01067 0.00381 3.13903 -3.12455 0.01068 -0.00460 -3.13706 3.13060 -0.00186 0.00459 3.13705 -3.13060 0.00186 0.00076 -0.00042 -0.00021 -0.00031 -0.00021 -0.00001 0.00016 0.00002 0.00000 0.00000 0.00006 0.00001 0.00016 -0.00001 0.00010 0.00009 0.00011 0.00000 0.00011 0.00000 0.00007 0.00001 0.00007 0.00001 0.00003 0.00015 -0.00004 0.00001 -0.00003 0.00001 0.00004 0.00000 0.00000 0.00011 0.00007 -0.00006 -0.00001 -0.00012 0.00004 0.00004 0.00004 -0.00003 -0.00005 -0.00005 0.00008 0.00011 0.00000 -0.00012 -0.00001 -0.00006 0.00005 0.00004 -0.00009 0.00006 0.00002 -0.00008 0.00006 0.00002 -0.00008 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00006 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 0.00004 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00006 0.00003 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00411 -0.00098 -0.00024 -0.00077 -0.00025 -0.00021 -0.00018 -0.00020 -0.00015 -0.00015 -0.00013 -0.00020 -0.00018 -0.00021 -0.00013 -0.00013 -0.00003 -0.00020 -0.00003 -0.00020 -0.00020 -0.00014 -0.00019 -0.00013 -0.00012 0.00150 -0.00121 -0.00111 -0.00122 0.00096 0.00134 0.00096 0.00023 0.00033 0.00143 -0.00038 -0.00015 -0.00156 0.00025 0.00024 0.00005 0.00053 -0.00056 -0.00056 0.00143 0.00033 0.00023 -0.00155 -0.00015 -0.00038 -0.00010 -0.00008 0.00019 -0.00012 0.00017 -0.00006 -0.00012 0.00017 -0.00006 -0.00004 0.00025 -0.00020 -0.00004 0.00025 -0.00020 0.00015 -0.00007 -0.00007 0.00019 0.00015 0.00011 -0.00023 -0.00006 0.00163 0.00152 0.00069 0.00315 0.00304 0.00221 0.00015 0.00004 -0.00079 0.00052 -0.00049 0.00002 -0.00108 -0.00209 -0.00158 0.00212 0.00111 0.00162 -0.00078 -0.00160 -0.00171 0.00070 -0.00012 -0.00024 -0.00230 -0.00312 -0.00323 -0.00042 0.00071 -0.00058 0.00055 0.00042 -0.00073 0.00058 -0.00058 0.00060 0.00025 -0.00055 -0.00089 -0.00059 -0.00025 0.00057 0.00092 -0.00061 -0.00058 -0.00026 -0.00023 0.00061 0.00058 0.00026 0.00023 0.00317 -0.00113 -0.00118 -0.00090 -0.00117 0.00009 0.00075 0.00023 0.00005 0.00005 0.00044 0.00022 0.00075 0.00010 0.00036 0.00034 0.00025 0.00016 0.00025 0.00016 0.00032 0.00014 0.00031 0.00014 0.00018 -0.00089 -0.00056 0.00018 -0.00044 0.00035 0.00010 0.00034 -0.00014 0.00047 -0.00064 -0.00005 0.00029 0.00008 0.00007 0.00008 0.00024 -0.00022 -0.00009 -0.00010 -0.00060 0.00045 -0.00013 0.00005 0.00030 -0.00005 0.00027 0.00022 -0.00046 0.00031 -0.00002 -0.00028 0.00031 -0.00002 -0.00027 -0.00003 0.00007 -0.00004 -0.00003 0.00007 -0.00004 -0.00010 0.00005 0.00005 -0.00217 -0.00193 -0.00165 0.00096 0.00169 -0.00187 -0.00171 -0.00171 -0.00195 -0.00179 -0.00179 -0.00273 -0.00257 -0.00257 -0.00001 0.00017 0.00009 -0.00040 -0.00023 -0.00031 0.00025 0.00042 0.00034 0.00184 0.00182 0.00196 0.00278 0.00276 0.00289 0.00199 0.00197 0.00211 0.00083 -0.00018 0.00008 -0.00093 -0.00083 0.00027 -0.00008 0.00102 -0.00045 -0.00024 0.00058 0.00078 0.00045 0.00028 -0.00067 -0.00084 0.00081 0.00021 0.00060 0.00000 -0.00081 -0.00021 -0.00064 -0.00004 0.00728 -0.00211 -0.00142 -0.00167 -0.00142 -0.00012 0.00057 0.00003 -0.00011 -0.00010 0.00032 0.00002 0.00057 -0.00011 0.00022 0.00021 0.00022 -0.00004 0.00022 -0.00004 0.00012 0.00001 0.00012 0.00001 0.00006 0.00061 -0.00177 -0.00093 -0.00166 0.00130 0.00143 0.00129 0.00009 0.00080 0.00079 -0.00043 0.00014 -0.00149 0.00032 0.00032 0.00030 0.00031 -0.00065 -0.00066 0.00083 0.00078 0.00010 -0.00150 0.00015 -0.00044 0.00017 0.00014 -0.00026 0.00018 0.00015 -0.00033 0.00018 0.00015 -0.00033 -0.00007 0.00031 -0.00024 -0.00007 0.00032 -0.00024 0.00005 -0.00002 -0.00003 -0.00198 -0.00178 -0.00154 0.00073 0.00163 -0.00023 -0.00018 -0.00102 0.00120 0.00124 0.00041 -0.00259 -0.00254 -0.00337 0.00051 -0.00033 0.00010 -0.00148 -0.00232 -0.00189 0.00237 0.00153 0.00196 0.00106 0.00022 0.00024 0.00348 0.00264 0.00266 -0.00030 -0.00115 -0.00112 0.00041 0.00053 -0.00050 -0.00037 -0.00041 -0.00047 0.00050 0.00044 0.00015 0.00001 0.00002 -0.00011 -0.00014 0.00003 -0.00009 0.00008 0.00020 -0.00037 0.00034 -0.00023 -0.00020 0.00037 -0.00038 0.00020 3.70375 3.48601 2.90999 2.91752 2.91001 2.08672 2.09444 2.08688 2.08755 2.08755 2.09177 2.08687 2.09444 2.08672 2.67757 2.67757 2.67279 2.06906 2.67279 2.06906 2.67336 2.07078 2.67336 2.07078 2.07083 1.79489 1.90983 1.79849 1.90992 1.94581 1.94786 1.94581 1.93835 1.91564 1.94251 1.89112 1.89245 1.88213 1.94221 1.94218 1.90972 1.89328 1.88742 1.88741 1.94253 1.91562 1.93836 1.88212 1.89246 1.89111 2.09579 2.09577 2.09022 2.09534 2.08222 2.10555 2.09533 2.08222 2.10555 2.09710 2.08929 2.09678 2.09711 2.08929 2.09677 2.09120 2.09598 2.09598 1.06786 3.13977 -1.07146 1.60040 -1.59837 1.01516 3.10589 -1.09512 -0.96286 1.12788 -3.07314 3.13169 -1.06077 1.02141 1.05691 -1.05685 -3.14155 3.10357 0.98980 -1.09490 -0.98984 -3.10361 1.09488 1.09510 -3.10593 -1.01522 -1.02138 1.06078 -3.13170 3.07316 -1.12786 0.96285 3.09626 -0.03214 0.01167 -3.11673 -3.09627 0.03221 -0.01167 3.11681 -0.00365 -3.13900 3.12457 -0.01078 0.00366 3.13906 -3.12464 0.01075 -0.00440 -3.13743 3.13094 -0.00210 0.00439 3.13742 -3.13098 0.00205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000756 0.000099 0.006224 0.001831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.099553e-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 R25 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 2 6 3 4 5 12 13 14 15 16 17 18 19 20 7 8 9 21 10 22 11 23 11 24 25 1.9561 1.8458 1.5407 1.5448 1.5407 1.1043 1.108 1.1043 1.1047 1.1047 1.1068 1.1043 1.108 1.1043 1.4168 1.4168 1.4143 1.0949 1.4143 1.0949 1.4146 1.0958 1.4146 1.0958 1.0958 -DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 1 1 1 3 3 4 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 3 4 5 4 5 5 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 7 8 8 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 102.8046 109.5268 103.0994 109.5249 111.4121 111.5226 111.4129 111.0541 109.7123 111.2523 108.3774 108.4209 107.9231 111.2622 111.2604 109.4016 108.4587 108.178 108.1788 111.2514 109.7126 111.0542 107.9235 108.4212 108.3774 120.0702 120.0707 119.7757 120.0438 119.2936 120.6583 120.0433 119.2941 120.6583 120.1595 119.6895 120.15 120.1599 119.6892 120.1499 119.8137 120.0921 120.0922 -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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 6 6 6 2 2 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 8 8 1 1 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 4 5 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 61.2977 179.9978 -61.302 91.6544 -91.6731 58.1778 177.9651 -62.6877 -55.2361 64.5512 -176.1016 179.5807 -60.6321 58.7152 60.5272 -60.5345 -180.0036 177.9059 56.8442 -62.6249 -56.8497 -177.9114 62.6195 62.6834 -177.9693 -58.1818 -58.7205 60.6268 -179.5857 176.0967 -64.5561 55.2315 177.3792 -1.8721 0.6969 -178.5544 -177.3795 1.8724 -0.6972 178.5546 -0.2174 -179.8524 179.0235 -0.6114 0.218 179.8532 -179.0235 0.6116 -0.2634 -179.74 179.3699 -0.1067 0.2631 179.7397 -179.3703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.835051 0.000000 2.741136 1.531438 0.000000 2.735653 1.531355 2.513613 0.000000 2.741149 1.531272 2.515005 2.513503 0.000000 1.785724 2.790563 3.117436 4.162382 3.120045 0.000000 2.758464 3.561718 4.097749 4.933339 3.276747 1.393346 0.000000 2.758437 3.561938 3.274574 4.932232 4.101383 1.393192 2.416100 0.000000 4.058665 4.744609 4.988698 6.196636 4.341045 2.413195 1.394825 2.789883 0.000000 4.058620 4.744805 4.338092 6.195795 4.992904 2.413023 2.789688 1.394876 2.416000 0.000000 4.572074 5.236864 5.089306 6.739659 5.093168 2.786350 2.415810 2.416076 1.394737 1.394952 0.000000 2.883299 2.194527 1.096278 2.839303 3.481253 3.408046 4.617566 3.292098 5.502209 4.448710 5.432228 0.000000 3.720420 2.166306 1.097459 2.690664 2.839759 4.150992 5.002173 4.294068 5.834621 5.240330 5.938251 1.759222 0.000000 3.071649 2.205775 1.093908 3.484043 2.713340 2.781658 3.634915 2.703098 4.273211 3.514968 4.222772 1.782083 1.744699 0.000000 2.941932 2.188336 3.481219 1.096350 2.766692 4.491359 5.068939 5.474157 6.408059 6.733181 7.133260 3.838148 3.720156 4.352302 0.000000 2.941922 2.188382 2.766681 1.096457 3.481165 4.490076 5.474225 5.065791 6.732585 6.404952 7.131309 2.650690 2.999640 3.819796 1.775003 0.000000 3.728181 2.177315 2.776102 1.096311 2.775946 4.963914 5.657082 5.656167 6.838553 6.837855 7.358158 3.226429 2.498050 3.739797 1.764242 1.764345 0.000000 3.071179 2.205604 2.713594 3.483974 1.093877 2.783974 2.703200 3.639919 3.516638 4.278844 4.226952 3.717345 3.119875 2.451805 3.819662 4.352247 3.739905 0.000000 3.720527 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2.451183 0.000000 4.154341 4.987436 5.292317 6.394839 4.666189 2.452307 1.414263 2.828494 0.000000 4.154345 4.987591 4.666399 6.394941 5.292553 2.452305 2.828486 1.414263 2.447886 0.000000 4.679205 5.497508 5.428644 6.959334 5.428675 2.834318 2.451849 2.451853 1.414618 1.414617 0.000000 3.028453 2.194430 1.104304 2.774312 3.511881 3.685645 4.908491 3.660701 5.857677 4.861497 5.839601 0.000000 3.863442 2.180124 1.108031 2.830068 2.797202 4.342933 5.208001 4.558386 6.095373 5.551364 6.245667 1.794090 0.000000 3.074021 2.196938 1.104315 3.515042 2.803975 2.881102 3.814330 2.856469 4.534262 3.765418 4.514615 1.791567 1.788954 0.000000 2.909557 2.201017 3.515375 1.104737 2.791339 4.545814 5.155267 5.565220 6.533906 6.861549 7.278070 3.791103 3.842918 4.369092 0.000000 2.909606 2.200994 2.791248 1.104736 3.515378 4.545806 5.565141 5.155317 6.861475 6.533926 7.278036 2.559486 3.182021 3.796547 1.792685 0.000000 3.774473 2.178777 2.809809 1.106750 2.809785 5.127794 5.869841 5.870054 7.115119 7.115291 7.663566 3.131703 2.638711 3.833422 1.791148 1.791156 0.000000 3.073934 2.196936 2.804005 3.515049 1.104316 2.881059 2.856011 3.814624 3.765091 4.534513 4.514612 3.819325 3.154960 2.607771 3.796600 4.369074 3.833422 0.000000 3.863428 2.180136 2.797165 2.830135 1.108031 4.342916 4.558019 5.208283 5.551057 6.095596 6.245635 3.810106 2.589578 3.154840 3.182194 3.842941 2.638740 1.788960 0.000000 3.028456 2.194437 3.511878 2.774299 1.104302 3.685743 3.660584 4.908769 4.861451 5.857935 5.839729 4.362932 3.810107 3.819325 2.559554 3.791115 3.131601 1.791569 1.794089 0.000000 2.948535 3.791107 4.697100 4.929780 3.319331 2.173520 1.094922 3.439025 2.185913 3.923256 3.447749 5.342575 5.480308 4.361338 4.783270 5.536466 5.699153 2.777414 4.336531 3.102693 0.000000 2.948560 3.791484 3.319924 4.930029 4.697546 2.173529 3.439027 1.094921 3.923263 2.185911 3.447751 3.103085 4.337193 2.778233 5.536591 4.783395 5.699547 4.361804 5.480802 5.342946 4.335885 0.000000 5.010436 5.770989 6.187554 7.141586 5.215756 3.443077 2.176262 3.924270 1.095806 3.442412 2.181537 6.835779 6.916184 5.449160 7.176565 7.700755 7.822310 4.283493 6.047096 5.267692 2.515375 5.018983 0.000000 5.010444 5.771226 5.216104 7.141749 6.187897 3.443076 3.924263 2.176260 3.442412 1.095806 2.181536 5.267848 6.047577 4.283988 7.700859 7.176614 7.822587 5.449540 6.916547 6.836109 5.018977 2.515370 4.350452 0.000000 5.774858 6.542754 6.393654 8.024986 6.393686 3.930121 3.444749 3.444752 2.180915 2.180915 1.095805 6.808070 7.149972 5.419547 8.353035 8.352997 8.694320 5.419553 7.149937 6.808202 4.354625 4.354625 2.514430 2.514430 0.000000 1.9546332 0.5581491 0.5360238 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4605 LenP2D= 15531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.16D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -786.620055094485 -786.704229134500 -0.084174040015 -786.879728363318 -0.175499228818 -786.879966311322 -0.000237948004 -786.884780227635 -0.004813916313 -786.885032912323 -0.000252684688 -786.885052554307 -0.000019641983 -786.885055651575 -0.000003097268 -786.885265641535 -0.000209989960 -786.885266027185 -0.000000385650 -786.885265993991 0.000000033194 -786.885266056137 -0.000000062146 -786.885266059667 -0.000000003530 -786.885266059816 -0.000000000148 -786.885266059822 -0.000000000006 -786.885266059829 -0.000000000007 -786.885266060 16 7.843657109237e+02 -3.251457412576e+03 9.785933730719e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.86899174e-02 1.55327621e-04 -8.05514761e-01 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 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006288850 -0.000028527 0.044624328 -0.006998962 -0.000054657 -0.027309086 -0.007187953 -0.005200880 -0.009400406 -0.001926318 -0.000071764 0.006897133 -0.007161352 0.005262893 -0.009375663 -0.002746325 0.000123568 0.000777730 0.002042360 0.014165037 0.001077001 0.002170682 -0.014301370 0.001051896 0.006321514 0.009147993 -0.002367521 0.006404529 -0.009034554 -0.002408488 0.012320734 -0.000147575 -0.005956352 0.000219399 -0.003256676 0.004637202 -0.006000660 0.000525670 -0.005566405 0.007242526 0.001293844 0.001252540 -0.000322911 0.004758308 0.004102347 -0.000293593 -0.004710604 0.004047646 -0.001088247 0.000007924 -0.006591421 0.007270623 -0.001286656 0.001227699 -0.005991175 -0.000531550 -0.005578318 0.000196561 0.003274003 0.004652460 -0.005043848 0.002628425 0.002556137 -0.005029717 -0.002580605 0.002541893 0.002796312 0.005855810 -0.001113529 0.002775077 -0.005827772 -0.001107619 0.006319595 -0.000010284 -0.002671207 0.044624328 0.007937021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.897850016646 -786.897867631898 -0.000017615252 -786.897865626945 0.000002004953 -786.897869216187 -0.000003589242 -786.897869321200 -0.000000105013 -786.897869328025 -0.000000006826 -786.897869329081 -0.000000001056 -786.897869329100 -0.000000000019 -786.897869329098 0.000000000002 -786.897869329 9 7.836042717502e+02 -3.212514379261e+03 9.596080339101e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 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 -88.063924 -9.943697 -9.932553 -9.912103 -9.911611 -9.911510 -9.910671 -9.910657 -9.888366 -9.884924 -9.884911 -7.664999 -5.688492 -5.683719 -5.673809 -0.782820 -0.746682 -0.692850 -0.678815 -0.621237 -0.618633 -0.617378 -0.548382 -0.531281 -0.483578 -0.454720 -0.415305 -0.404933 -0.396480 -0.391044 -0.390621 -0.377748 -0.354629 -0.341724 -0.339354 -0.330460 -0.320122 -0.307011 -0.300538 -0.295541 -0.284940 -0.266867 -0.230422 -0.221220 -0.185310 -0.050428 -0.042336 0.020423 0.029972 0.087258 0.093842 0.113985 0.115304 0.119546 0.122673 0.132414 0.136371 0.146660 0.149122 0.159548 0.165316 0.169888 0.181275 0.181932 0.203129 0.206538 0.213523 0.219800 0.240800 0.244085 0.265857 0.274934 0.280068 0.286402 0.295730 0.314830 0.318783 0.330147 0.342931 0.343511 0.357482 0.362825 0.370779 0.374776 0.380552 0.390579 0.402538 0.407500 0.417834 0.423614 0.444905 0.449422 0.463933 0.496337 0.501280 0.515490 0.560105 0.564795 0.588488 0.596150 0.618853 0.623380 0.637610 0.665812 0.675801 0.757374 0.777311 0.858001 0.879156 0.900236 0.904814 0.919509 0.939239 0.960098 0.970016 1.016447 1.030368 1.073474 1.077852 1.099234 1.113424 1.132479 1.160569 1.161962 1.203529 1.231037 1.267523 1.282008 1.292578 1.324423 1.486145 5.182654 5.195402 5.297401 7.485948 22.295356 22.482477 22.528492 22.546854 22.626381 22.627500 22.640934 22.660426 22.666704 22.769848 191.735283 121.096117 15.962049 15.956420 15.956386 15.955182 15.956707 15.954632 15.955840 15.956531 15.955841 15.957165 18.392693 17.452430 17.460312 17.472972 1.507454 1.445781 1.674518 1.610534 1.429774 1.346922 1.930215 1.464559 1.544310 1.313103 1.240782 1.190611 1.366895 1.203173 1.031092 0.989482 1.180772 1.216553 1.013328 1.208947 0.994211 1.059173 1.346456 1.326980 1.252686 1.528663 1.537304 1.138715 1.360554 1.907312 1.457662 1.380743 1.978783 2.061767 1.143032 1.497553 1.260812 1.076084 1.162439 1.196657 1.150219 1.170274 1.118444 1.276155 0.796250 0.771913 1.323512 1.307888 1.219495 1.333573 1.132285 1.070178 1.224362 1.380609 1.345796 1.199617 1.374053 1.225461 1.147517 1.352638 1.376565 1.323050 1.179907 1.589841 1.668221 2.038046 1.684901 1.866594 1.441076 1.218327 2.045485 2.078099 1.821969 2.214116 1.898983 1.821406 2.373630 2.115438 2.137417 2.080666 1.914804 1.711570 2.314420 2.332294 2.121935 3.278146 2.526202 1.936337 2.030234 2.383216 2.771033 2.664153 2.761139 2.805603 2.951126 2.967046 2.855394 2.985009 3.115998 3.149494 3.074808 2.942223 2.885070 2.604997 2.765549 2.680350 2.586115 2.569478 2.664904 2.641163 2.697642 2.587765 3.106295 2.628481 2.673127 2.905965 13.894328 13.837777 13.874842 29.755564 57.406817 57.416501 57.405402 57.406768 57.390290 57.396428 57.392324 57.376869 57.396681 57.381198 495.261353 7.836042717502D+02 PT595.800S 2017-07-11T20:39:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S C C C C C C C C C C H H H H H H H H H H H H H H 0.238307 -0.106953 -0.667542 -0.690305 -0.667569 -0.223277 -0.235536 -0.235517 -0.233481 -0.233596 -0.235471 0.230539 0.213760 0.245226 0.231870 0.231865 0.217039 0.245273 0.213720 0.230581 0.262239 0.262165 0.235671 0.235630 0.235364 0.00000 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74105 1.22733 0.97812 1.00790 1.06678 0.88634 1.78801 1.81254 1.79446 0.21266 0.20907 0.21251 0.56526 0.87626 0.63652 0.28532 0.97072 0.56886 1.17456 0.81403 0.72050 0.62819 0.81637 0.88006 0.79505 0.07446 0.07943 0.07976 1.17427 0.81429 0.72525 0.67987 0.92719 0.87679 0.89848 0.22372 0.14791 0.18023 1.17426 0.81429 0.72492 0.69323 0.85577 0.93109 0.91653 0.12414 0.22999 0.20969 1.17427 0.81429 0.72525 0.67988 0.92719 0.87663 0.89862 0.22375 0.14766 0.18047 1.17446 0.81404 0.74265 0.60501 0.83915 0.92701 0.79185 0.07577 0.02097 0.20833 1.17444 0.81405 0.75818 0.52478 0.89629 0.93162 0.77129 -0.00690 0.16509 0.20614 1.17444 0.81405 0.75818 0.52479 0.89627 0.93168 0.77125 -0.00703 0.16539 0.20600 1.17443 0.81416 0.75669 0.51764 0.89458 0.93268 0.77483 0.04442 0.09372 0.22082 1.17443 0.81416 0.75669 0.51763 0.89460 0.93265 0.77484 0.04454 0.09347 0.22094 1.17443 0.81418 0.75688 0.52832 0.91505 0.90997 0.77464 0.15860 -0.03438 0.23151 0.50942 0.26550 0.50862 0.28484 0.51013 0.24796 0.50917 0.25980 0.50917 0.25980 0.50826 0.28019 0.51013 0.24795 0.50862 0.28484 0.50942 0.26550 0.51400 0.23170 0.51400 0.23170 0.51555 0.25503 0.51555 0.25503 0.51562 0.25414 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S C C C C C C C C C C H H H H H H H H H H H H H H 0.160295 -0.062419 -0.647987 -0.673911 -0.648002 -0.199232 -0.234963 -0.235000 -0.223965 -0.223951 -0.229201 0.225079 0.206535 0.241905 0.231030 0.231028 0.211551 0.241916 0.206535 0.225080 0.254304 0.254297 0.229421 0.229419 0.230237 0.00000 4.99924575e-02 7.78370259e-04 -7.84999387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1271 0.0020 -1.9953 1.9993 -66.0358 -69.7605 -80.1400 0.0005 0.1326 0.0091 5.9429 2.2183 -8.1612 0.0005 0.1326 0.0091 53.7177 0.0456 -21.0724 24.7391 0.0235 -20.4016 10.4759 0.0207 -3.9198 0.0061 -2181.8389 -484.2371 -409.4712 -0.2320 -30.9337 -0.2362 0.0081 20.7035 -0.0486 -443.9804 -459.1300 -162.3093 0.0110 -6.3881 -0.1198 0 -786.8978693 4.328E-9 2.201E-4 4.4184276,1.6492443,-6.0676718,0.0003378,0.0985922,0.0067789 C01 [X(C10H14S1)] 0.0499925 0.0007784 -0.7849994 @ 0.000852250 -0.000000186 0.000364997 -0.000864665 0.000003632 -0.000813225 0.000129510 0.000251554 0.000466728 0.000464014 0.000001090 -0.000036133 0.000127837 -0.000255923 0.000462736 -0.000542915 -0.000003873 0.000307304 -0.000042508 -0.000039447 0.000009341 -0.000046201 0.000042783 0.000011239 0.000030845 0.000128121 -0.000017746 0.000031053 -0.000128857 -0.000016290 0.000066702 0.000000770 -0.000006827 -0.000016365 0.000001388 -0.000025400 -0.000048349 -0.000080093 -0.000164772 -0.000024399 -0.000015029 -0.000111612 -0.000045608 -0.000000461 -0.000014422 -0.000046291 -0.000000202 -0.000013737 -0.000073987 -0.000000992 -0.000015490 -0.000027253 0.000015857 -0.000113392 -0.000048220 0.000079410 -0.000164004 -0.000017158 0.000000311 -0.000025427 0.000035551 0.000028049 -0.000018444 0.000034660 -0.000028162 -0.000019904 0.000025323 -0.000003750 -0.000013007 0.000025598 0.000004325 -0.000013035 0.000020576 -0.000000313 -0.000019477 152.17199999999997 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000137798 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.17199999999997 0 1 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18802.inp" -scrdir="/scratch/" chk=000137798-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000137798 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 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000874 0.000218 0.006685 0.002174 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.929978e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 682.4041907422 146 332 146 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.956086 0.000000 2.866096 1.540654 0.000000 2.753590 1.544768 2.549047 0.000000 2.866070 1.540664 2.547327 2.549066 0.000000 1.845837 2.972171 3.336610 4.276972 3.336627 0.000000 2.834631 3.769931 4.344710 5.085765 3.554253 1.416793 0.000000 2.834642 3.770142 3.554550 5.085898 4.344994 1.416798 2.451183 0.000000 4.154341 4.987436 5.292317 6.394839 4.666189 2.452307 1.414263 2.828493 0.000000 4.154345 4.987590 4.666399 6.394941 5.292553 2.452305 2.828486 1.414262 2.447886 0.000000 4.679206 5.497509 5.428645 6.959334 5.428675 2.834318 2.451849 2.451853 1.414617 1.414618 0.000000 3.028454 2.194429 1.104304 2.774311 3.511881 3.685645 4.908491 3.660702 5.857677 4.861497 5.839602 0.000000 3.863442 2.180124 1.108030 2.830068 2.797202 4.342933 5.208001 4.558386 6.095373 5.551364 6.245667 1.794090 0.000000 3.074022 2.196938 1.104315 3.515042 2.803975 2.881102 3.814330 2.856469 4.534261 3.765417 4.514615 1.791568 1.788954 0.000000 2.909556 2.201017 3.515375 1.104737 2.791338 4.545814 5.155267 5.565220 6.533905 6.861549 7.278069 3.791102 3.842917 4.369092 0.000000 2.909606 2.200994 2.791248 1.104736 3.515378 4.545806 5.565142 5.155317 6.861475 6.533926 7.278037 2.559486 3.182021 3.796548 1.792685 0.000000 3.774473 2.178776 2.809808 1.106750 2.809784 5.127794 5.869840 5.870054 7.115119 7.115290 7.663566 3.131702 2.638711 3.833422 1.791148 1.791156 0.000000 3.073934 2.196936 2.804006 3.515049 1.104317 2.881059 2.856011 3.814624 3.765091 4.534513 4.514613 3.819325 3.154960 2.607772 3.796599 4.369074 3.833421 0.000000 3.863428 2.180136 2.797166 2.830136 1.108031 4.342916 4.558019 5.208283 5.551057 6.095596 6.245635 3.810106 2.589578 3.154841 3.182194 3.842941 2.638740 1.788960 0.000000 3.028455 2.194437 3.511878 2.774300 1.104302 3.685743 3.660584 4.908769 4.861452 5.857935 5.839730 4.362932 3.810107 3.819325 2.559554 3.791115 3.131600 1.791569 1.794089 0.000000 2.948535 3.791108 4.697100 4.929779 3.319331 2.173520 1.094922 3.439025 2.185914 3.923256 3.447750 5.342575 5.480308 4.361338 4.783270 5.536466 5.699153 2.777414 4.336531 3.102693 0.000000 2.948560 3.791484 3.319925 4.930029 4.697546 2.173529 3.439027 1.094921 3.923262 2.185911 3.447751 3.103086 4.337193 2.778233 5.536590 4.783396 5.699547 4.361803 5.480802 5.342946 4.335885 0.000000 5.010435 5.770989 6.187554 7.141586 5.215756 3.443076 2.176262 3.924269 1.095805 3.442412 2.181537 6.835779 6.916184 5.449160 7.176564 7.700755 7.822310 4.283492 6.047095 5.267692 2.515375 5.018982 0.000000 5.010444 5.771227 5.216105 7.141749 6.187898 3.443076 3.924263 2.176260 3.442412 1.095806 2.181535 5.267849 6.047577 4.283988 7.700859 7.176615 7.822587 5.449540 6.916547 6.836109 5.018977 2.515370 4.350452 0.000000 5.774858 6.542755 6.393655 8.024986 6.393687 3.930121 3.444749 3.444752 2.180914 2.180916 1.095805 6.808071 7.149973 5.419547 8.353035 8.352998 8.694320 5.419553 7.149938 6.808202 4.354626 4.354625 2.514431 2.514430 0.000000 C10H14S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9546330 0.5581490 0.5360238 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= 4851 NPrTT= 23708 LenC2= 4605 LenP2D= 15531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.16D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -786.647532331030 -786.721626092930 -0.074093761900 -786.887906127755 -0.166280034825 -786.888856529571 -0.000950401816 -786.897161481870 -0.008304952298 -786.897668611432 -0.000507129562 -786.897697981908 -0.000029370476 -786.897703081547 -0.000005099639 -786.897867658886 -0.000164577338 -786.897867979105 -0.000000320219 -786.897867946970 0.000000032134 -786.897868034675 -0.000000087705 -786.897868037650 -0.000000002975 -786.897868037877 -0.000000000227 -786.897868037924 -0.000000000047 -786.897868037927 -0.000000000003 -786.897868038 16 7.836042724013e+02 -3.212514355037e+03 9.596080238558e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178121. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 2.60D+02 1.04D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 3.50D+01 1.43D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 1.84D-01 8.32D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 3.94D-05 1.02D-03. 40 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 7.07D-09 1.07D-05. 5 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 1.19D-12 1.25D-07. 1 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 4.39D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 346 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.778 0.000 114.724 -8.165 -0.001 87.879 278.630 0.000 222.501 -25.043 -0.002 156.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT843S 2017-07-11T20:43:25.000+02:00 -88.06393 -9.94370 -9.93255 -9.91210 -9.91161 -9.91151 -9.91067 -9.91066 -9.88837 -9.88492 -9.88491 -7.66500 -5.68849 -5.68372 -5.67381 -0.78282 -0.74668 -0.69285 -0.67881 -0.62124 -0.61863 -0.61738 -0.54838 -0.53128 -0.48358 -0.45472 -0.41531 -0.40493 -0.39648 -0.39104 -0.39062 -0.37775 -0.35463 -0.34172 -0.33935 -0.33046 -0.32012 -0.30701 -0.30054 -0.29554 -0.28494 -0.26687 -0.23042 -0.22122 -0.18531 -0.05043 -0.04234 0.02042 0.02997 0.08726 0.09384 0.11399 0.11530 0.11955 0.12267 0.13241 0.13637 0.14666 0.14912 0.15955 0.16532 0.16989 0.18128 0.18193 0.20313 0.20654 0.21352 0.21980 0.24080 0.24408 0.26586 0.27494 0.28007 0.28640 0.29573 0.31483 0.31878 0.33015 0.34293 0.34351 0.35748 0.36282 0.37078 0.37478 0.38055 0.39059 0.40255 0.40750 0.41783 0.42361 0.44490 0.44942 0.46393 0.49634 0.50128 0.51549 0.56011 0.56480 0.58849 0.59615 0.61885 0.62338 0.63761 0.66581 0.67580 0.75737 0.77731 0.85800 0.87915 0.90024 0.90481 0.91951 0.93924 0.96010 0.97002 1.01645 1.03037 1.07348 1.07785 1.09923 1.11342 1.13248 1.16057 1.16196 1.20353 1.23104 1.26752 1.28201 1.29258 1.32442 1.48615 5.18265 5.19540 5.29740 7.48595 22.29536 22.48248 22.52849 22.54686 22.62638 22.62750 22.64093 22.66043 22.66670 22.76985 191.73528 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S C C C C C C C C C C H H H H H H H H H H H H H H 0.160296 -0.062422 -0.647993 -0.673916 -0.648006 -0.199225 -0.234963 -0.234998 -0.223965 -0.223951 -0.229205 0.225081 0.206536 0.241906 0.231031 0.231029 0.211552 0.241916 0.206536 0.225081 0.254304 0.254297 0.229421 0.229419 0.230238 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S C C C C C C C C C C 0.160296 -0.062422 0.025530 -0.000303 0.025527 -0.199225 0.019341 0.019299 0.005455 0.005468 0.001033 0.00000 -5.53105747e-02 2.12674069e-04 7.84630562e-01 1.67777620e+02 1.14721196e-04 1.14724227e+02 -8.16502058e+00 -1.36813168e-03 8.78786100e+01 0.0014 0.0018 0.0022 6.6930 9.6248 26.2843 33.2023 60.9416 78.6497 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 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