Gaussian 09 GINC-KIMIK2032 CBGUSER 000224190 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 187.04589999999996 0 1 AuxInfo=1/0/N:8,6,4,5,7,10,9,2,1,3/CRV:6.3,7.3/rA:22ClClSCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s3;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6128.inp" -scrdir="/scratch/" chk=000224190.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 32 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 9 10 7 9 5 6 11 12 7 13 14 8 15 16 17 18 19 20 21 10 22 1.7123 1.7157 1.8232 1.7575 1.537 1.5351 1.1073 1.1073 1.5235 1.1102 1.1101 1.5267 1.1079 1.1079 1.1072 1.1067 1.0961 1.0961 1.0961 1.3339 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 3 3 3 5 5 17 6 6 6 19 19 20 1 1 3 2 2 9 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 10 10 9 22 22 103.5687 111.269 110.0552 110.0642 109.7519 109.7523 105.8034 110.5721 109.4742 109.4211 110.6533 110.7243 105.8817 111.5885 109.9344 109.9368 109.6923 109.6913 105.8355 105.8354 110.0218 110.4761 111.7116 111.7164 107.119 111.7027 111.7027 111.143 107.3849 107.3335 107.334 118.0885 122.5377 119.3564 121.4742 113.9072 124.6185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 7 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 5 17 18 1 10 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 3 17 18 3 17 18 3 17 18 19 20 21 19 20 21 19 20 21 2 22 2 22 171.6356 -67.5258 50.5405 18.4913 -162.9843 179.9407 57.7788 -57.8438 58.0593 -64.1026 -179.7252 -58.1712 179.6669 64.0443 179.9941 -58.0684 58.0561 -57.9486 63.989 -179.8866 57.9251 179.8626 -64.0129 179.2121 59.4764 -60.4989 -59.3202 -179.0559 60.9688 57.7638 -61.9719 178.0528 -60.1499 60.15 -179.9996 177.773 -61.9272 57.9232 61.9296 -177.7706 -57.9202 1.4959 -178.6193 -176.9598 2.925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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= 4656 NPrTT= 21564 LenC2= 3967 LenP2D= 12404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.97D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00249 0.00298 0.00333 0.00414 0.01067 0.02714 0.03139 0.03481 0.03509 0.03650 0.04246 0.04781 0.04825 0.04881 0.05161 0.05474 0.05506 0.05553 0.08178 0.08303 0.08351 0.10844 0.11967 0.12189 0.12228 0.13567 0.15506 0.15992 0.16004 0.16038 0.18948 0.21640 0.21802 0.21913 0.22266 0.22795 0.24097 0.25313 0.27601 0.28563 0.28992 0.29496 0.29743 0.30241 0.31809 0.32574 0.32618 0.32816 0.32828 0.32875 0.32895 0.32942 0.33057 0.33508 0.34120 0.34145 0.34351 0.35031 0.60277 RFO step: Lambda=-3.22839883D-08. 1 2 3 0.00161918 0.00000214 0.00000000 0.00000129 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 3.45346 3.40718 3.62078 3.41625 2.92661 2.92229 2.09691 2.09678 2.90239 2.09459 2.09335 2.91736 2.09570 2.09532 2.08446 2.08361 2.09056 2.09072 2.08868 2.55991 2.06207 1.75257 1.96555 1.91298 1.91086 1.90665 1.90634 1.85836 1.94677 1.90658 1.91047 1.92039 1.91206 1.86578 1.96759 1.90622 1.90552 1.91221 1.91278 1.85617 1.90460 1.85888 1.87152 1.95128 1.95916 1.91392 1.93828 1.93817 1.94382 1.87891 1.88096 1.88095 2.05364 2.11866 2.10898 2.17778 1.97503 2.13024 -2.97562 -0.86648 1.18150 1.10041 -2.10664 -3.13100 1.02539 -1.01206 1.02584 -1.10095 -3.13840 -1.00656 -3.13335 1.11239 3.14111 -1.01207 1.01088 -1.01215 1.11786 3.14080 1.01411 -3.13907 -1.11613 -3.13698 1.09451 -1.06482 -1.01820 -3.06989 1.05396 1.02818 -1.02352 3.10034 -1.04692 1.04326 3.13971 3.10964 -1.08336 1.01309 1.07922 -3.11379 -1.01733 0.06870 -3.09169 -3.00497 0.11782 0.00005 0.00001 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00024 -0.00008 -0.00005 0.00013 0.00001 0.00006 0.00000 -0.00003 0.00010 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00012 -0.00001 -0.00005 0.00005 0.00003 -0.00003 0.00002 0.00003 -0.00003 0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00024 0.00017 0.00006 0.00007 -0.00010 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00011 -0.00012 0.00009 0.00010 -0.00019 0.00029 0.00035 0.00051 -0.00064 -0.00093 0.00052 0.00058 0.00056 0.00053 0.00059 0.00057 0.00051 0.00056 0.00055 0.00034 0.00036 0.00035 0.00029 0.00030 0.00030 0.00031 0.00032 0.00032 0.00140 0.00129 0.00126 0.00135 0.00124 0.00121 0.00136 0.00126 0.00123 0.00028 0.00026 0.00027 0.00031 0.00028 0.00030 0.00028 0.00025 0.00027 0.00014 -0.00003 0.00044 0.00027 0.00002 0.00003 -0.00012 0.00008 -0.00003 -0.00005 -0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00008 0.00000 0.00014 -0.00005 0.00003 0.00004 -0.00005 0.00001 0.00003 0.00002 0.00006 0.00006 -0.00009 -0.00008 0.00003 -0.00006 0.00003 -0.00004 0.00000 0.00005 0.00002 -0.00005 -0.00003 0.00007 -0.00004 0.00000 0.00005 -0.00003 0.00004 -0.00004 0.00001 0.00000 0.00002 -0.00008 -0.00002 0.00009 -0.00013 0.00005 0.00009 0.00119 0.00109 0.00117 0.00008 -0.00007 0.00021 0.00026 0.00016 0.00029 0.00035 0.00024 0.00022 0.00027 0.00017 0.00015 0.00013 0.00015 0.00012 0.00010 0.00012 0.00012 0.00011 0.00012 0.00030 0.00040 0.00037 0.00033 0.00042 0.00039 0.00027 0.00036 0.00033 0.00028 0.00030 0.00032 0.00029 0.00031 0.00033 0.00023 0.00025 0.00027 -0.00033 -0.00005 -0.00018 0.00010 0.00026 -0.00005 -0.00017 0.00021 -0.00002 0.00001 -0.00001 0.00001 0.00013 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00027 -0.00006 -0.00002 0.00009 -0.00003 -0.00002 0.00005 0.00004 0.00003 0.00007 -0.00013 -0.00007 0.00005 -0.00003 -0.00002 -0.00005 0.00003 0.00004 0.00005 -0.00028 0.00014 0.00014 0.00003 -0.00010 0.00009 -0.00004 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00009 0.00009 -0.00003 -0.00004 0.00015 -0.00010 0.00148 0.00144 0.00168 -0.00056 -0.00099 0.00073 0.00084 0.00072 0.00082 0.00093 0.00081 0.00073 0.00084 0.00072 0.00050 0.00049 0.00050 0.00041 0.00040 0.00041 0.00044 0.00043 0.00044 0.00170 0.00169 0.00163 0.00168 0.00167 0.00161 0.00163 0.00162 0.00156 0.00056 0.00056 0.00059 0.00060 0.00059 0.00063 0.00051 0.00050 0.00053 -0.00019 -0.00009 0.00027 0.00037 3.45372 3.40712 3.62061 3.41646 2.92659 2.92231 2.09690 2.09679 2.90252 2.09459 2.09333 2.91735 2.09570 2.09531 2.08442 2.08362 2.09056 2.09072 2.08867 2.55986 2.06208 1.75283 1.96548 1.91296 1.91095 1.90662 1.90633 1.85840 1.94682 1.90660 1.91054 1.92026 1.91199 1.86583 1.96755 1.90620 1.90547 1.91224 1.91282 1.85622 1.90432 1.85902 1.87165 1.95131 1.95907 1.91400 1.93825 1.93819 1.94379 1.87891 1.88098 1.88098 2.05355 2.11875 2.10895 2.17774 1.97518 2.13014 -2.97414 -0.86503 1.18318 1.09985 -2.10763 -3.13028 1.02623 -1.01134 1.02666 -1.10002 -3.13758 -1.00583 -3.13251 1.11311 -3.14158 -1.01158 1.01138 -1.01174 1.11826 3.14122 1.01455 -3.13864 -1.11568 -3.13528 1.09620 -1.06319 -1.01652 -3.06822 1.05557 1.02981 -1.02190 3.10190 -1.04635 1.04382 3.14031 3.11024 -1.08277 1.01372 1.07972 -3.11329 -1.01680 0.06852 -3.09178 -3.00470 0.11819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.005613 0.001619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.469618e-08 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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 9 10 7 9 5 6 11 12 7 13 14 8 15 16 17 18 19 20 21 10 22 1.8275 1.803 1.916 1.8078 1.5487 1.5464 1.1096 1.1096 1.5359 1.1084 1.1078 1.5438 1.109 1.1088 1.103 1.1026 1.1063 1.1064 1.1053 1.3546 1.0912 -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 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 7 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 3 3 3 5 5 17 6 6 6 19 19 20 1 1 3 2 2 9 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 10 10 9 22 22 100.4148 112.6177 109.6059 109.4841 109.2429 109.2255 106.476 111.5419 109.2387 109.4619 110.0302 109.5529 106.9012 112.7344 109.2183 109.1783 109.5616 109.5943 106.3509 109.1254 106.5059 107.23 111.7999 112.2518 109.6594 111.0555 111.0489 111.3726 107.6534 107.7713 107.7704 117.6646 121.3902 120.8358 124.7774 113.1609 122.054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 7 7 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 7 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 5 17 18 1 10 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 3 17 18 3 17 18 3 17 18 19 20 21 19 20 21 19 20 21 2 22 2 -170.4904 -49.6455 67.6947 63.049 -120.7014 -179.3933 58.7508 -57.9866 58.7763 -63.0796 -179.817 -57.6716 -179.5275 63.7351 -180.0275 -57.9872 57.9189 -57.9918 64.0486 179.9547 58.1042 -179.8555 -63.9494 -179.7359 62.7107 -61.0098 -58.3385 -175.8918 60.3876 58.9103 -58.6431 177.6364 -59.984 59.7744 179.8924 178.1694 -62.0721 58.0459 61.8347 -178.4069 -58.2889 3.9364 -177.1411 -172.1722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.04589999999996 AuxInfo=1/0/N:8,6,4,5,7,10,9,2,1,3/CRV:6.3,7.3/rA:22ClClSCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s3;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.150962 0.000000 2.975714 4.303568 0.000000 5.364324 7.936675 4.093243 0.000000 4.569525 6.775931 2.676068 1.537034 0.000000 6.845782 9.269523 5.205124 1.535121 2.535921 0.000000 3.048612 5.441748 1.823231 2.515827 1.523549 3.882670 0.000000 7.821776 10.457960 6.560901 2.532185 3.896061 1.526677 5.048009 0.000000 1.712319 2.666974 1.757533 5.324208 4.129376 6.634803 2.813657 7.854395 0.000000 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22403 0.97454 1.00975 1.09299 0.91943 1.80373 1.80193 1.78302 0.22651 0.22742 0.22829 0.94408 0.91300 0.67973 0.91465 0.93957 0.51181 0.74382 1.22405 0.97390 1.01117 1.09114 0.91014 1.78784 1.80102 1.79993 0.22797 0.22772 0.22712 0.74040 0.89892 0.89264 0.61760 0.93453 0.85954 0.74103 1.22738 0.97727 1.00814 1.08009 0.83506 1.78858 1.80886 1.79981 0.21194 0.20921 0.21043 0.58138 0.83475 0.72222 0.24644 0.83796 0.57574 1.17430 0.81424 0.72569 0.60730 0.86079 0.91546 0.88308 0.04317 0.18429 0.13730 1.17427 0.81423 0.72168 0.62214 0.84917 0.92629 0.89260 0.02962 0.17032 0.14292 1.17428 0.81428 0.72506 0.60060 0.85812 0.91613 0.88704 0.04905 0.18809 0.14063 1.17430 0.81416 0.72064 0.78177 0.83213 0.94921 0.88496 0.08041 0.32297 0.16050 1.17422 0.81434 0.72619 0.67483 0.89533 0.92070 0.90403 0.17493 0.22561 0.19404 1.17434 0.81412 0.76264 0.53012 0.93680 0.88609 0.80461 0.07142 0.26090 -0.00497 1.17428 0.81424 0.74794 0.59531 0.81844 0.88172 0.93893 -0.01291 0.24619 0.20570 0.51396 0.29242 0.51389 0.29290 0.51066 0.27021 0.51079 0.27383 0.51433 0.28756 0.51431 0.28769 0.50809 0.20977 0.50780 0.21215 0.51474 0.27122 0.51474 0.27132 0.51503 0.26324 0.50501 0.20696 2.9885 -0.0601 -0.1978 2.9957 -89.0535 -84.0412 -81.6318 -1.0277 2.7067 0.2626 -4.1446 0.8677 3.2770 -1.0277 2.7067 0.2626 174.4721 42.3005 -11.9718 49.7937 21.9200 -17.6861 36.1956 14.8181 -1.3684 1.1113 -5819.4283 -191.2868 -434.8021 -145.3083 -29.5504 -131.4197 35.5057 -16.2406 39.6314 -979.4880 -981.0591 -107.6076 9.6742 -13.5765 -40.5482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.04589999999996 AuxInfo=1/0/N:8,6,4,5,7,10,9,2,1,3/CRV:6.3,7.3/rA:22ClClSCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s3;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.337503 0.000000 3.110580 4.484584 0.000000 5.771266 7.966958 4.246533 0.000000 4.861306 6.922290 2.821074 1.548694 0.000000 7.154636 9.399119 5.390940 1.546410 2.575249 0.000000 3.524511 5.467892 1.916036 2.550321 1.535880 3.935318 0.000000 8.214265 10.512028 6.762607 2.572923 3.955021 1.543801 5.123204 0.000000 1.827494 2.805734 1.807800 5.405176 4.230496 6.758322 2.862108 7.974731 0.000000 2.784547 1.803001 2.759301 6.434420 5.272865 7.795674 3.905958 8.998459 1.354644 0.000000 6.053780 7.906459 4.559333 1.109639 2.187012 2.180310 2.785758 2.799528 5.560004 6.425563 0.000000 5.462364 7.967327 4.555406 1.109571 2.185388 2.180034 2.775023 2.800115 5.455855 6.579412 1.777873 0.000000 5.540401 7.174906 2.975034 2.181345 1.108407 2.806459 2.180292 4.244052 4.576030 5.431197 2.534612 3.097636 0.000000 4.893483 7.248617 2.972924 2.183749 1.107754 2.803651 2.173677 4.243304 4.454898 5.618500 3.100278 2.540172 1.780339 0.000000 7.630878 9.587025 5.469835 2.179513 2.799720 1.108995 4.227668 2.181665 6.978463 7.903233 2.533664 3.093937 2.573801 3.123390 0.000000 7.170881 9.636710 5.466600 2.178845 2.798474 1.108795 4.220202 2.181937 6.895565 8.028296 3.093615 2.531994 3.129453 2.569727 1.775285 0.000000 2.933119 5.419626 2.467560 2.844681 2.198624 4.276288 1.103049 5.307085 2.894643 4.088074 3.187900 2.617002 3.109228 2.528038 4.807442 4.449332 0.000000 3.917758 5.309247 2.477595 2.837666 2.203908 4.280681 1.102602 5.304951 3.074257 3.817122 2.620444 3.156299 2.553188 3.108288 4.472403 4.804943 1.802995 0.000000 8.042984 10.556250 6.999421 2.841269 4.281141 2.198714 5.280380 1.106274 8.051496 9.145347 3.164448 2.615439 4.811291 4.469050 3.108449 2.547423 5.231974 5.524643 0.000000 8.455311 10.507632 6.999947 2.839565 4.280268 2.198698 5.283874 1.106363 8.120419 9.032367 2.612846 3.163027 4.466492 4.809696 2.548529 3.108640 5.538790 5.233258 1.786120 0.000000 9.182610 11.501141 7.590763 3.535921 4.771387 2.201967 6.063511 1.105283 8.909532 9.940399 3.814982 3.816203 4.930181 4.928297 2.526986 2.528924 6.291140 6.293317 1.786590 1.786652 0.000000 3.807612 2.447280 2.931803 6.601048 5.394055 7.882485 4.172295 9.121879 2.143547 1.091203 6.510406 6.917104 5.329535 5.824939 7.838278 8.178507 4.609553 3.954214 9.394476 9.095455 10.022112 0.000000 2.1368761 0.2279945 0.2204869 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 4656 NPrTT= 21564 LenC2= 3935 LenP2D= 12236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.56D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1591.20552675336 -1591.26081339516 -0.055286641803 -1591.41002761665 -0.149214221489 -1591.39580126867 0.014226347979 -1591.43277129359 -0.036970024916 -1591.43715535812 -0.004384064528 -1591.43726431783 -0.000108959711 -1591.43726792057 -0.000003602739 -1591.43748650896 -0.000218588393 -1591.43748661198 -0.000000103016 -1591.43748659610 0.000000015872 -1591.43748670689 -0.000000110783 -1591.43748670878 -0.000000001897 -1591.43748670888 -0.000000000100 -1591.43748670892 -0.000000000033 -1591.43748670890 0.000000000013 -1591.43748671 16 1.587065941406e+03 -5.285679343994e+03 1.347691696664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17578271e+00 -2.36556224e-02 -7.78125316e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 16 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001643261 -0.007019334 0.048557518 -0.043694355 -0.010115506 0.015191170 0.005164184 0.016691191 -0.027863458 0.000010110 0.001209418 -0.002803306 0.006930194 -0.000547636 -0.000298395 0.000844973 0.000306628 -0.000894861 0.009437792 -0.006330470 0.014984918 0.006210039 0.000212243 -0.001225257 0.004724113 0.003152903 -0.023232422 0.004702907 0.003393310 -0.025045291 0.000080345 -0.001735332 -0.000756126 0.000251950 0.001839323 0.000532437 -0.001083891 -0.000384695 0.001916021 -0.000918663 -0.000357890 0.001627544 -0.000972879 -0.000987523 -0.000123252 -0.000922094 0.000896135 0.000504976 0.000984693 0.000119038 -0.003423307 0.001063978 0.001172452 -0.003083583 -0.000744198 0.004189021 0.005188871 -0.001035341 -0.006410845 0.001654419 0.005972932 0.000691852 -0.002553900 0.004636474 0.000015719 0.001145283 0.048557518 0.010744769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1591.45689222747 -1591.45693844153 -0.000046214065 -1591.45693816872 0.000000272815 -1591.45693855398 -0.000000385260 -1591.45693857376 -0.000000019785 -1591.45693857497 -0.000000001203 -1591.45693857510 -0.000000000133 -1591.45693857506 0.000000000042 -1591.45693858 8 1.586309517384e+03 -5.235004631463e+03 1.322861116659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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 -100.716488 -100.714477 -88.109063 -9.996212 -9.975592 -9.938693 -9.911446 -9.902883 -9.898898 -9.887012 -9.195194 -9.193176 -7.709933 -7.021197 -7.019121 -7.007477 -7.006455 -7.005373 -7.004693 -5.733549 -5.728274 -5.718833 -0.823737 -0.781391 -0.750074 -0.720955 -0.689392 -0.650038 -0.600522 -0.545025 -0.526695 -0.504737 -0.442009 -0.437816 -0.422908 -0.401573 -0.389746 -0.381798 -0.366094 -0.351623 -0.346405 -0.332913 -0.312048 -0.307591 -0.298361 -0.295717 -0.287262 -0.285469 -0.282850 -0.270383 -0.236023 -0.212996 -0.062709 -0.049692 -0.026714 0.003487 0.051456 0.079011 0.086075 0.095308 0.127021 0.133362 0.135710 0.151029 0.159888 0.166503 0.171801 0.175822 0.181973 0.185773 0.209039 0.230525 0.233225 0.234851 0.243839 0.267497 0.273667 0.286334 0.292568 0.296308 0.311961 0.314700 0.319124 0.333436 0.363354 0.366205 0.376556 0.408902 0.424920 0.439529 0.458609 0.466618 0.481975 0.492961 0.514471 0.558509 0.584251 0.614610 0.633962 0.644011 0.663497 0.687312 0.701125 0.733125 0.741172 0.799087 0.818349 0.851476 0.886574 0.918499 0.953882 0.974299 0.987731 0.996325 1.018069 1.072887 1.076604 1.082052 1.121893 1.126383 1.142770 1.157312 1.187452 1.193627 1.282713 1.439653 5.119199 5.123714 5.234986 5.845955 5.850333 5.876427 5.882362 5.908132 5.937780 7.383678 8.633034 8.819875 22.303830 22.476335 22.562574 22.610274 22.623116 22.647372 22.660324 191.631310 217.500955 217.722542 137.017020 137.016939 121.096179 15.957674 15.956999 15.957239 15.958038 15.958457 15.958926 15.957702 21.398327 21.398420 18.392897 20.479048 20.479236 20.497651 20.498537 20.497672 20.498248 17.452420 17.461055 17.473458 2.266178 2.820536 1.743704 1.935647 1.781383 1.907850 1.733742 1.460220 1.211734 1.841031 0.954545 1.538958 1.887511 0.971778 1.366071 1.270171 1.462882 1.052188 1.642081 1.302429 1.636422 1.179914 1.972497 1.313325 1.047579 1.772753 2.234261 2.481131 2.048380 1.955717 1.809727 2.635795 2.780508 2.029965 2.030690 1.000325 1.067137 1.015590 1.085891 1.066567 1.247341 1.065061 1.125507 1.245493 1.130634 1.175051 1.233160 1.169925 1.243756 1.570020 1.342073 1.599527 1.626313 1.222130 1.340693 1.156794 1.272517 1.325257 1.417000 1.401276 1.556755 1.830488 1.429732 1.756412 1.546968 1.841084 2.305522 1.812380 2.105579 2.644076 3.104410 2.517571 2.029757 2.650762 3.006455 2.542322 2.920957 2.990189 2.891452 2.915193 2.990987 2.746450 2.929117 2.903760 2.745798 3.081228 2.964963 3.204647 3.419453 3.121473 3.059589 2.554551 3.059794 3.603140 2.569598 2.954035 2.862463 2.549807 2.616641 2.588015 2.614695 2.740362 2.648610 2.745491 13.882728 13.846417 13.888297 16.524824 16.520647 16.568195 16.526944 16.578367 16.513014 29.745250 34.736691 34.867012 57.391042 57.413965 57.410153 57.400090 57.400200 57.382623 57.370199 495.197010 561.705006 561.947748 1.586309517384D+03 PT741.700S Sat Dec 2 15:17:15 2017 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 Cl Cl S C C C C C C C H H H H H H H H H H H H 0.061712 0.030529 0.303741 -0.345615 -0.343237 -0.353291 -0.721040 -0.704223 -0.236085 -0.409847 0.193623 0.193203 0.219124 0.215379 0.198110 0.197993 0.282141 0.280043 0.214036 0.213940 0.221733 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97478 1.01055 1.09259 0.92337 1.80287 1.79831 1.78580 0.22729 0.22795 0.22879 0.92498 0.86374 0.70575 0.94932 0.88760 0.63256 0.74385 1.22401 0.97440 1.01118 1.09489 0.91438 1.78595 1.80217 1.79905 0.22853 0.22760 0.22756 0.71069 0.91339 0.87666 0.63107 0.95452 0.87347 0.74107 1.22730 0.97825 1.00781 1.08387 0.86450 1.78800 1.80821 1.79835 0.21237 0.20942 0.21110 0.56809 0.82426 0.69650 0.28140 0.83875 0.58901 1.17432 0.81425 0.72570 0.61362 0.85325 0.90606 0.88932 0.04281 0.17060 0.14850 1.17429 0.81426 0.72368 0.61687 0.83980 0.91962 0.90081 0.02163 0.16338 0.15140 1.17431 0.81429 0.72492 0.60796 0.84930 0.90777 0.89273 0.05162 0.17695 0.15107 1.17439 0.81414 0.72149 0.78836 0.81401 0.92526 0.88022 0.08316 0.27226 0.19291 1.17426 0.81437 0.72487 0.68567 0.89020 0.91039 0.89985 0.17784 0.21576 0.19723 1.17457 0.81408 0.74927 0.62416 0.89338 0.84799 0.77381 0.09408 0.20335 0.07912 1.17452 0.81416 0.75845 0.60146 0.78167 0.87100 0.89456 -0.00476 0.20732 0.22977 0.51285 0.29675 0.51268 0.29508 0.51188 0.27839 0.51097 0.27420 0.51377 0.28995 0.51377 0.28804 0.50817 0.21489 0.51052 0.21934 0.51065 0.27800 0.51068 0.27890 0.51099 0.26974 0.50352 0.20688 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 Cl Cl S C C C C C C C H H H H H H H H H H H H -0.004104 0.006638 0.271739 -0.338441 -0.325734 -0.350903 -0.666196 -0.690432 -0.253799 -0.328155 0.190401 0.192238 0.209734 0.214833 0.196274 0.198192 0.276938 0.270147 0.211350 0.210412 0.219274 0.289595 0.00000 1.27719112e+00 -4.42963166e-01 -2.75342688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2463 -1.1259 -0.6999 3.5065 -89.0453 -83.9147 -83.1620 1.9533 3.3152 1.8017 -3.6713 1.4593 2.2120 1.9533 3.3152 1.8017 190.4851 -8.3764 -12.9271 52.0424 -1.9192 -19.5649 45.7863 -3.1550 -5.3730 -2.9168 -5950.0811 -312.5813 -444.0808 -15.8571 46.9665 -26.1229 -18.9968 43.3101 -9.5887 -1025.1534 -1027.6651 -125.6231 7.3659 16.9041 0.0759 0 -1591.4569386 9.106E-9 2.193E-5 -2.7294983,1.0849316,1.6445667,1.4522254,2.4647655,1.3395298 C01 [X(C7H12Cl2S1)] 1.2771911 -0.4429632 -0.2753427 @ 0.000006351 0.000030658 0.000034076 -0.000008702 -0.000001385 0.000010986 0.000076671 -0.000005516 -0.000015781 -0.000012618 -0.000001205 0.000008059 0.000046743 0.000014671 -0.000022346 0.000009693 0.000009252 -0.000006180 -0.000067432 0.000004746 0.000014206 0.000000786 -0.000006242 0.000001663 -0.000086553 -0.000067135 -0.000008241 0.000038277 0.000013917 -0.000023160 0.000003944 0.000002994 -0.000001794 0.000002201 0.000003748 0.000004007 -0.000014633 -0.000004224 -0.000001017 -0.000003050 -0.000002306 0.000004810 -0.000002936 -0.000003093 0.000002551 -0.000003787 0.000000417 0.000001550 0.000005699 0.000000402 -0.000008747 0.000012678 -0.000003454 -0.000000360 -0.000004604 0.000003587 0.000003076 0.000001141 0.000003257 0.000003097 -0.000003860 0.000006570 0.000002960 0.000003993 0.000000339 -0.000003416 187.04589999999996 AuxInfo=1/0/N:8,6,4,5,7,10,9,2,1,3/CRV:6.3,7.3/rA:22ClClSCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s3;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000224190 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12Cl2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.04589999999996 0 1 AuxInfo=1/0/N:8,6,4,5,7,10,9,2,1,3/CRV:6.3,7.3/rA:22ClClSCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s3;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7491.inp" -scrdir="/scratch/" chk=000224190-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 000224190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 32 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000104 0.000032 0.077799 0.033930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202254e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.3770562320 148 324 148 52 52 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 0 187.04589999999996 AuxInfo=1/0/N:8,6,4,5,7,10,9,2,1,3/CRV:6.3,7.3/rA:22ClClSCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s3;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.337503 0.000000 3.110579 4.484584 0.000000 5.771266 7.966959 4.246533 0.000000 4.861306 6.922290 2.821075 1.548694 0.000000 7.154636 9.399119 5.390940 1.546410 2.575249 0.000000 3.524511 5.467892 1.916036 2.550321 1.535880 3.935318 0.000000 8.214265 10.512028 6.762607 2.572923 3.955022 1.543801 5.123204 0.000000 1.827494 2.805734 1.807800 5.405176 4.230496 6.758323 2.862109 7.974732 0.000000 2.784547 1.803001 2.759301 6.434420 5.272866 7.795674 3.905959 8.998460 1.354644 0.000000 6.053780 7.906459 4.559333 1.109639 2.187013 2.180310 2.785758 2.799528 5.560004 6.425564 0.000000 5.462364 7.967328 4.555407 1.109571 2.185388 2.180034 2.775023 2.800115 5.455856 6.579413 1.777873 0.000000 5.540401 7.174906 2.975034 2.181345 1.108408 2.806459 2.180293 4.244052 4.576030 5.431198 2.534613 3.097637 0.000000 4.893483 7.248617 2.972923 2.183749 1.107753 2.803652 2.173676 4.243304 4.454898 5.618500 3.100278 2.540172 1.780339 0.000000 7.630878 9.587025 5.469836 2.179513 2.799721 1.108996 4.227668 2.181665 6.978464 7.903234 2.533664 3.093938 2.573801 3.123390 0.000000 7.170881 9.636710 5.466600 2.178845 2.798474 1.108796 4.220202 2.181938 6.895565 8.028296 3.093616 2.531994 3.129453 2.569728 1.775285 0.000000 2.933118 5.419626 2.467560 2.844682 2.198624 4.276288 1.103049 5.307086 2.894643 4.088074 3.187901 2.617002 3.109229 2.528038 4.807443 4.449333 0.000000 3.917758 5.309248 2.477595 2.837666 2.203908 4.280681 1.102601 5.304952 3.074258 3.817123 2.620444 3.156299 2.553188 3.108288 4.472403 4.804943 1.802995 0.000000 8.042984 10.556250 6.999421 2.841268 4.281140 2.198713 5.280380 1.106274 8.051496 9.145346 3.164447 2.615439 4.811291 4.469050 3.108449 2.547423 5.231974 5.524643 0.000000 8.455310 10.507632 6.999947 2.839565 4.280268 2.198698 5.283873 1.106364 8.120419 9.032368 2.612846 3.163026 4.466492 4.809696 2.548529 3.108640 5.538790 5.233257 1.786120 0.000000 9.182610 11.501141 7.590763 3.535921 4.771387 2.201966 6.063511 1.105282 8.909532 9.940399 3.814982 3.816203 4.930181 4.928296 2.526985 2.528924 6.291140 6.293317 1.786590 1.786652 0.000000 3.807612 2.447280 2.931803 6.601049 5.394055 7.882485 4.172296 9.121880 2.143547 1.091203 6.510407 6.917105 5.329536 5.824939 7.838279 8.178507 4.609554 3.954214 9.394476 9.095455 10.022112 0.000000 C7H12Cl2S 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 0 187.04589999999996 AuxInfo=1/0/N:8,6,4,5,7,10,9,2,1,3/CRV:6.3,7.3/rA:22ClClSCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s3;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1368767 0.2279945 0.2204868 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= 4656 NPrTT= 21564 LenC2= 3935 LenP2D= 12236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.56D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1591.24233853086 -1591.29202092787 -0.049682397004 -1591.43444872048 -0.142427792617 -1591.42561875738 0.008829963098 -1591.44948756782 -0.023868810437 -1591.45671741411 -0.007229846289 -1591.45678895511 -0.000071541002 -1591.45679267228 -0.000003717167 -1591.45692281671 -0.000130144427 -1591.45692274487 0.000000071840 -1591.45692287848 -0.000000133617 -1591.45692299123 -0.000000112748 -1591.45692300576 -0.000000014528 -1591.45692300627 -0.000000000514 -1591.45692300630 -0.000000000025 -1591.45692300632 -0.000000000020 -1591.45692301 16 1.586309463219e+03 -5.235004356475e+03 1.322860914018e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452423. 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= 11026 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= 7.23D-15 1.45D-09 XBig12= 2.46D+02 7.53D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.23D-15 1.45D-09 XBig12= 5.52D+01 2.00D+00. 66 vectors produced by pass 2 Test12= 7.23D-15 1.45D-09 XBig12= 3.75D-01 9.26D-02. 66 vectors produced by pass 3 Test12= 7.23D-15 1.45D-09 XBig12= 5.87D-04 3.09D-03. 36 vectors produced by pass 4 Test12= 7.23D-15 1.45D-09 XBig12= 1.37D-07 6.08D-05. 4 vectors produced by pass 5 Test12= 7.23D-15 1.45D-09 XBig12= 9.30D-12 5.61D-07. 2 vectors produced by pass 6 Test12= 7.23D-15 1.45D-09 XBig12= 1.19D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 306 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.369 -0.160 100.068 -11.276 -0.204 78.432 259.552 -1.237 189.452 -32.152 -1.099 134.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT558.500S Sat Dec 2 15:19:45 2017 -100.71649 -100.71448 -88.10907 -9.99621 -9.97559 -9.93869 -9.91145 -9.90288 -9.89890 -9.88701 -9.19520 -9.19318 -7.70994 -7.02120 -7.01913 -7.00748 -7.00646 -7.00538 -7.00470 -5.73355 -5.72828 -5.71884 -0.82374 -0.78139 -0.75007 -0.72096 -0.68939 -0.65004 -0.60052 -0.54502 -0.52669 -0.50474 -0.44201 -0.43782 -0.42291 -0.40157 -0.38975 -0.38180 -0.36609 -0.35162 -0.34641 -0.33291 -0.31205 -0.30759 -0.29836 -0.29572 -0.28726 -0.28547 -0.28285 -0.27038 -0.23603 -0.21300 -0.06271 -0.04969 -0.02671 0.00349 0.05146 0.07901 0.08608 0.09531 0.12703 0.13337 0.13571 0.15104 0.15989 0.16650 0.17180 0.17582 0.18198 0.18577 0.20904 0.23052 0.23323 0.23485 0.24384 0.26750 0.27366 0.28633 0.29258 0.29631 0.31196 0.31470 0.31914 0.33344 0.36336 0.36620 0.37655 0.40891 0.42493 0.43953 0.45860 0.46662 0.48197 0.49296 0.51447 0.55850 0.58425 0.61461 0.63397 0.64399 0.66349 0.68730 0.70111 0.73312 0.74117 0.79907 0.81834 0.85148 0.88657 0.91850 0.95387 0.97430 0.98773 0.99632 1.01807 1.07290 1.07661 1.08205 1.12189 1.12638 1.14277 1.15731 1.18745 1.19362 1.28271 1.43965 5.11921 5.12373 5.23497 5.84595 5.85035 5.87645 5.88237 5.90815 5.93780 7.38368 8.63304 8.81987 22.30383 22.47634 22.56258 22.61028 22.62312 22.64737 22.66032 191.63131 217.50095 217.72254 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 Cl Cl S C C C C C C C H H H H H H H H H H H H -0.004122 0.006629 0.271744 -0.338396 -0.325729 -0.350923 -0.666177 -0.690377 -0.253780 -0.328118 0.190380 0.192225 0.209729 0.214815 0.196277 0.198184 0.276927 0.270135 0.211334 0.210394 0.219269 0.289578 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl S C C C C C C C -0.004122 0.006629 0.271744 0.044208 0.098815 0.043539 -0.119115 -0.049380 -0.253780 -0.038539 0.00000 1.27646718e+00 -3.83507191e-01 3.56126062e-01 1.77369376e+02 -1.60299801e-01 1.00067891e+02 -1.12763724e+01 -2.04400399e-01 7.84322612e+01 -22.6148 -5.2393 -0.0033 -0.0026 -0.0023 5.2397 11.9321 24.1955 44.1896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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