Gaussian 09 GINC-KIMIK2021 CBGUSER 000074510 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.15729999999996 0 1 AuxInfo=1/0/N:10,6,9,8,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21SNC3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s3;s5;s7s8;s6;s4;s6;s6;s7;s8;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5994.inp" -scrdir="/scratch/" chk=000074510.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 000074510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 10 3 6 5 20 21 4 7 5 11 8 10 12 13 9 14 9 15 16 17 18 19 1.7824 1.815 1.4104 1.0114 1.0114 1.3947 1.3948 1.3949 1.088 1.3948 1.5169 1.0948 1.0942 1.395 1.0873 1.3948 1.087 1.0861 1.0953 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 5 20 1 1 4 3 3 5 2 2 4 1 1 1 10 10 12 3 3 9 5 5 9 7 7 8 6 6 6 17 17 18 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 6 20 21 21 4 7 7 5 11 11 4 8 8 10 12 13 12 13 13 9 14 14 9 15 15 8 16 16 17 18 19 18 19 19 101.7326 120.0276 120.0512 119.9211 120.035 119.9616 120.0034 120.003 120.6251 119.3694 120.0328 119.9731 119.9941 110.5663 109.1774 109.8978 109.8219 109.1629 108.1761 119.9989 121.0644 118.9367 120.0058 120.7032 119.291 119.9947 120.0017 120.0036 111.5384 111.5368 109.9059 108.5609 107.5766 107.5593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 3 3 3 20 20 21 21 1 1 7 7 1 1 4 4 3 3 11 11 2 2 4 4 1 1 1 12 12 12 13 13 13 3 3 14 14 5 5 15 15 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 3 3 6 6 6 5 5 5 5 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 4 7 10 12 13 4 8 4 8 5 11 5 11 9 14 9 14 2 8 2 8 9 15 9 15 17 18 19 17 18 19 17 18 19 8 16 8 16 7 16 7 16 -60.0252 120.0016 179.9988 -59.0736 59.4238 -179.9532 0.0621 -0.0427 179.9725 -179.9768 -0.5458 -0.0036 179.4274 179.9853 -0.041 0.012 179.9858 -179.9857 -0.001 0.5761 -179.4391 179.9819 -0.0128 -0.0029 -179.9976 -60.909 60.6689 179.8686 178.5472 -59.8748 59.3249 60.1034 -178.3187 -59.119 -0.0159 179.9883 -179.9902 0.014 0.0114 -179.9929 -179.9939 0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18387 LenC2= 3522 LenP2D= 12008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.94D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00276 0.00481 0.01294 0.01543 0.01985 0.02006 0.02064 0.02107 0.02157 0.02160 0.02168 0.02191 0.02258 0.04735 0.05229 0.05618 0.05734 0.10339 0.13566 0.14910 0.15845 0.15985 0.16000 0.16007 0.16043 0.16047 0.16209 0.16253 0.17894 0.18680 0.22044 0.23510 0.23588 0.24849 0.25009 0.27172 0.28426 0.31178 0.34219 0.34245 0.34300 0.34379 0.34752 0.35132 0.35149 0.35237 0.35756 0.42389 0.42691 0.44475 0.45742 0.45751 0.46289 0.46651 0.46809 0.53375 RFO step: Lambda=-1.01120921D-07. 1 2 0.00051943 0.00000023 0.00000099 0.00000097 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 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 3.49695 3.60953 2.63913 1.91888 1.91893 2.66319 2.67532 2.69584 2.07119 2.69382 2.90028 2.08386 2.08390 2.67277 2.06765 2.66416 2.07313 2.07149 2.08773 2.08751 2.08982 1.73779 2.10881 2.10939 2.06480 2.07259 2.09741 2.11273 2.09859 2.08603 2.09857 2.10225 2.10809 2.07283 1.90382 1.87563 1.87442 1.95064 1.95317 1.90301 2.07018 2.10029 2.11249 2.09694 2.08953 2.09670 2.11499 2.08612 2.08200 1.94225 1.94095 1.92040 1.88740 1.88454 1.88639 -1.90640 1.26691 -3.09578 -0.97798 1.06728 3.14029 0.00519 -0.02261 3.12548 -3.10836 0.03689 0.00122 -3.13672 3.12023 0.00105 0.01110 -3.10808 3.13634 -0.01162 -0.00894 3.12629 -3.13830 -0.00212 0.00968 -3.13733 -1.04964 1.05583 -3.13776 -3.12114 -1.01567 1.07392 1.02193 3.12740 -1.06619 -0.01308 -3.14141 3.10593 -0.02240 0.00272 3.13108 -3.13344 -0.00508 -0.00008 0.00004 0.00003 -0.00001 0.00000 0.00006 -0.00007 -0.00002 -0.00001 -0.00003 -0.00007 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00010 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00004 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00035 0.00003 0.00000 0.00000 -0.00004 -0.00006 -0.00003 -0.00002 -0.00005 -0.00012 -0.00003 -0.00005 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00016 -0.00001 0.00000 0.00000 -0.00013 0.00008 0.00005 -0.00004 -0.00001 0.00005 0.00003 -0.00003 0.00000 -0.00001 -0.00012 -0.00024 0.00011 0.00013 0.00011 -0.00001 -0.00002 0.00003 0.00005 -0.00001 -0.00003 -0.00005 0.00005 0.00000 -0.00002 0.00003 0.00006 0.00002 -0.00001 -0.00007 -0.00007 -0.00017 -0.00084 -0.00079 -0.00085 0.00030 0.00032 -0.00002 0.00000 -0.00018 -0.00034 -0.00008 -0.00024 0.00013 0.00004 0.00002 -0.00007 0.00008 0.00006 0.00024 0.00022 -0.00001 -0.00007 0.00001 -0.00005 0.00002 0.00004 0.00000 0.00010 0.00013 0.00009 -0.00022 -0.00019 -0.00023 0.00005 0.00005 0.00014 0.00014 -0.00006 -0.00006 0.00000 0.00000 -0.00028 -0.00001 0.00006 -0.00001 -0.00001 0.00015 -0.00008 -0.00001 -0.00002 -0.00003 -0.00012 0.00002 0.00000 0.00002 0.00002 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00005 -0.00002 -0.00003 0.00008 -0.00003 0.00011 -0.00008 0.00003 0.00000 -0.00003 -0.00004 0.00003 0.00001 -0.00040 0.00033 -0.00004 -0.00008 0.00008 0.00012 0.00007 0.00000 -0.00008 -0.00001 0.00007 -0.00006 -0.00002 0.00001 0.00001 -0.00012 0.00000 0.00011 0.00004 0.00000 -0.00002 -0.00024 -0.00008 0.00023 0.00010 0.00039 -0.00089 -0.00105 0.00100 0.00084 0.00032 0.00049 0.00016 0.00033 -0.00032 -0.00019 -0.00015 -0.00002 -0.00023 -0.00008 -0.00040 -0.00025 0.00014 0.00008 -0.00001 -0.00008 0.00050 0.00047 0.00051 0.00040 0.00036 0.00041 0.00024 0.00021 0.00025 0.00005 0.00000 -0.00008 -0.00013 0.00003 0.00008 0.00009 0.00015 -0.00027 0.00034 0.00009 -0.00001 -0.00001 0.00012 -0.00014 -0.00004 -0.00004 -0.00008 -0.00024 -0.00001 -0.00004 0.00003 -0.00001 0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00021 -0.00003 -0.00003 0.00008 -0.00016 0.00020 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00041 0.00021 -0.00028 0.00003 0.00021 0.00023 0.00006 -0.00002 -0.00004 0.00004 0.00006 -0.00010 -0.00007 0.00006 0.00001 -0.00014 0.00003 0.00016 0.00005 -0.00001 -0.00009 -0.00031 -0.00025 -0.00061 -0.00069 -0.00046 -0.00059 -0.00073 0.00098 0.00085 0.00014 0.00015 0.00008 0.00009 -0.00019 -0.00015 -0.00012 -0.00008 -0.00015 -0.00002 -0.00016 -0.00003 0.00013 0.00000 0.00000 -0.00013 0.00051 0.00051 0.00051 0.00050 0.00049 0.00050 0.00002 0.00001 0.00002 0.00010 0.00004 0.00006 0.00000 -0.00004 0.00002 0.00009 0.00015 3.49668 3.60987 2.63922 1.91887 1.91892 2.66331 2.67518 2.69579 2.07114 2.69374 2.90004 2.08385 2.08386 2.67280 2.06763 2.66418 2.07313 2.07146 2.08770 2.08750 2.08983 1.73758 2.10878 2.10936 2.06488 2.07243 2.09761 2.11270 2.09858 2.08601 2.09858 2.10225 2.10809 2.07283 1.90340 1.87584 1.87414 1.95067 1.95338 1.90324 2.07025 2.10027 2.11245 2.09698 2.08959 2.09660 2.11492 2.08618 2.08201 1.94211 1.94098 1.92056 1.88745 1.88453 1.88630 -1.90671 1.26667 -3.09639 -0.97867 1.06683 3.13970 0.00446 -0.02162 3.12633 -3.10822 0.03704 0.00130 -3.13662 3.12004 0.00090 0.01098 -3.10816 3.13618 -0.01164 -0.00910 3.12626 -3.13817 -0.00212 0.00967 -3.13746 -1.04912 1.05634 -3.13724 -3.12065 -1.01518 1.07442 1.02195 3.12741 -1.06617 -0.01299 -3.14137 3.10599 -0.02239 0.00268 3.13110 -3.13335 -0.00494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000023 0.002313 0.000519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.182084e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 10 3 6 5 20 21 4 7 5 11 8 10 12 13 9 14 9 15 16 17 18 19 1.8505 1.9101 1.3966 1.0154 1.0155 1.4093 1.4157 1.4266 1.096 1.4255 1.5348 1.1027 1.1028 1.4144 1.0942 1.4098 1.0971 1.0962 1.1048 1.1047 1.1059 -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 = 0.0|-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 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 3 5 5 20 1 1 4 3 3 5 2 2 4 1 1 1 10 10 12 3 3 9 5 5 9 7 7 8 6 6 6 17 17 18 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 6 20 21 21 4 7 7 5 11 11 4 8 8 10 12 13 12 13 13 9 14 14 9 15 15 8 16 16 17 18 19 18 19 19 99.5679 120.8257 120.8591 118.3043 118.7509 120.1729 121.0507 120.2401 119.5206 120.239 120.4502 120.7845 118.7643 109.0806 107.4655 107.3964 111.7637 111.9083 109.0343 118.6128 120.3376 121.0369 120.1458 119.7215 120.132 121.1798 119.5261 119.2898 111.2829 111.2085 110.0306 108.14 107.9763 108.0822 -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 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 6 6 3 3 3 20 20 21 21 1 1 7 7 1 1 4 4 3 3 11 11 2 2 4 4 1 1 1 12 12 12 13 13 13 3 3 14 14 5 5 15 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 3 3 6 6 6 5 5 5 5 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 4 7 10 12 13 4 8 4 8 5 11 5 11 9 14 9 14 2 8 2 8 9 15 9 15 17 18 19 17 18 19 17 18 19 8 16 8 16 7 16 7 -109.2289 72.5888 -177.375 -56.0342 61.1508 179.9254 0.2974 -1.2952 179.0769 -178.096 2.1137 0.0697 -179.7206 178.7759 0.06 0.6361 -178.0798 179.699 -0.6657 -0.5123 179.1231 -179.8114 -0.1214 0.5545 -179.7555 -60.1398 60.4949 -179.7801 -178.8284 -58.1938 61.5312 58.552 179.1867 -61.0884 -0.7497 -179.9898 177.9569 -1.2832 0.1557 179.3976 -179.533 -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 0 142.15729999999996 AuxInfo=1/0/N:10,6,9,8,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21SNC3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s3;s5;s7s8;s6;s4;s6;s6;s7;s8;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.185225 0.000000 1.782375 3.705370 0.000000 2.758743 2.429917 1.394722 0.000000 4.058902 1.410433 2.415935 1.394917 0.000000 1.815032 5.408633 2.790495 3.254512 4.526413 0.000000 2.757804 4.200146 1.394796 2.415835 2.789713 3.857101 0.000000 4.572003 2.429104 2.789628 2.415912 1.394821 5.251518 2.415948 0.000000 4.058286 3.704926 2.415985 2.789684 2.415964 4.977318 1.394958 1.394812 0.000000 2.744039 6.830793 4.167200 4.688519 6.005073 1.516914 5.179358 6.746910 6.395656 0.000000 2.905197 2.648545 2.162177 1.087992 2.148990 3.061238 3.405991 3.397619 3.877601 4.352732 0.000000 2.408010 5.502155 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0.16499 0.47868 0.02440 -0.08074 0.17916 0.21847 0.27283 0.24166 0.17336 -0.31536 0.29448 1.24490 -0.52842 1.75831 -1.16435 0.06508 -1.28627 -0.31973 0.43076 -0.11406 -0.82912 -0.13844 0.88905 0.34858 0.02184 -0.04199 0.39366 0.13394 0.32546 -0.15758 0.14427 0.05955 0.51806 0.29317 0.04328 0.03553 0.00869 -0.08620 -0.00475 -0.03215 0.05055 0.02962 -0.00120 -0.02753 0.00536 -0.01109 -0.02231 -0.01824 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74100 1.22742 0.97684 1.00867 1.06586 0.87011 1.79040 1.80590 1.80154 0.21190 0.20960 0.21065 0.60200 0.79812 0.73775 0.30182 0.75012 0.67153 1.15902 0.83143 0.80914 0.75700 0.98552 0.95453 1.21539 0.23194 0.21332 0.55564 1.17436 0.81400 0.74590 0.59017 0.86347 0.94372 0.80430 -0.01905 0.00698 0.22102 1.17425 0.81407 0.74468 0.50065 0.90150 0.92996 0.83361 0.04430 0.22280 0.24466 1.17442 0.81404 0.77159 0.27726 0.92250 0.85473 0.79806 -0.18070 -0.10742 0.14776 1.17425 0.81426 0.72165 0.73740 0.88532 0.90802 0.88897 0.09292 0.21306 0.19553 1.17433 0.81410 0.74988 0.51237 0.91254 0.93085 0.79897 0.02217 0.17416 0.22533 1.17427 0.81414 0.74571 0.52591 0.92363 0.91197 0.82357 0.17276 0.09331 0.25427 1.17439 0.81412 0.75839 0.49168 0.91845 0.93328 0.76845 0.01131 0.08238 0.23332 1.17420 0.81438 0.72498 0.66896 0.85976 0.93498 0.93326 0.10331 0.22266 0.22041 0.51871 0.24206 0.51432 0.21866 0.51676 0.23536 0.51780 0.22671 0.51941 0.25593 0.52050 0.25073 0.51244 0.25921 0.51262 0.25581 0.51308 0.26487 0.49775 0.19956 0.49801 0.19969 -1.4381 -2.6283 1.4356 3.3223 -56.9175 -58.6045 -72.7050 0.7089 1.3176 1.9611 5.8249 4.1378 -9.9627 0.7089 1.3176 1.9611 -84.0843 -20.0662 13.3474 -38.3691 -21.8497 20.5698 -16.1684 -1.6555 2.8013 -0.7449 -1982.6491 -492.0339 -177.2875 19.5782 11.5642 13.6628 23.8921 32.7066 4.3824 -415.6052 -408.3302 -135.4424 3.7390 6.2453 -11.8576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.15729999999996 AuxInfo=1/0/N:10,6,9,8,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21SNC3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s3;s5;s7s8;s6;s4;s6;s6;s7;s8;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.259606 0.000000 1.850508 3.735287 0.000000 2.814132 2.450487 1.409301 0.000000 4.153950 1.396569 2.458922 1.426576 0.000000 1.910082 6.125020 2.871902 3.834854 5.013908 0.000000 2.839388 4.254606 1.415719 2.459389 2.858049 3.458005 0.000000 4.672588 2.453634 2.822517 2.454456 1.425507 5.360813 2.460221 0.000000 4.148750 3.736839 2.433619 2.820196 2.457271 4.705740 1.414369 1.409811 0.000000 2.814345 7.519395 4.256345 5.194853 6.462167 1.534765 4.861821 6.868861 6.174234 0.000000 2.917475 2.698596 2.170158 1.096024 2.193453 3.995477 3.445903 3.453105 3.916103 5.173024 0.000000 2.475635 6.321187 2.964283 4.112764 5.092539 1.102733 3.066314 5.139401 4.264600 2.196943 4.534782 0.000000 2.474670 5.679650 3.012172 3.620725 4.719441 1.102752 3.741855 5.203723 4.785848 2.198763 3.669010 1.795903 0.000000 2.971646 5.348328 2.183168 3.448625 3.951846 3.363684 1.094152 3.453880 2.189382 4.593467 4.344504 2.738032 3.909156 0.000000 5.769590 2.695535 3.919559 3.450819 2.187755 6.403167 3.451333 1.097053 2.178049 7.923078 4.365000 6.127932 6.195617 4.357494 0.000000 5.013978 4.618437 3.428650 3.916363 3.446254 5.419871 2.174903 2.168248 1.096183 6.841234 5.012284 4.798240 5.572481 2.518866 2.496823 0.000000 3.003720 7.591316 4.598110 5.322798 6.671158 2.192474 5.454775 7.283032 6.754696 1.104782 5.071236 3.116734 2.552843 5.337263 8.351605 7.529876 0.000000 3.005894 8.078890 4.566000 5.666582 6.937255 2.191447 5.015433 7.234963 6.394920 1.104661 5.726042 2.547261 3.117281 4.551502 8.298987 6.975786 1.789062 0.000000 3.811862 8.178715 5.047173 5.957804 7.138295 2.177429 5.522071 7.473033 6.754860 1.105887 5.968753 2.550994 2.550319 5.208294 8.482170 7.343982 1.788200 1.789303 0.000000 6.185250 1.015430 4.559776 3.374384 2.105913 6.992464 4.855545 2.669894 4.070184 8.426746 3.711107 7.095229 6.536210 5.935796 2.479228 4.779617 8.548685 8.979571 9.047160 0.000000 5.324114 1.015452 4.065066 2.664673 2.106268 6.240777 4.852679 3.376547 4.559137 7.528845 2.480673 6.604138 5.731309 5.930661 3.707894 5.511541 7.452917 8.139362 8.212271 1.743577 0.000000 2.4814225 0.5670573 0.5049597 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18387 LenC2= 3497 LenP2D= 11858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.87D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -763.447025313379 -763.518678960607 -0.071653647228 -763.670425634294 -0.151746673687 -763.669200308744 0.001225325550 -763.674474315198 -0.005274006454 -763.675510285586 -0.001035970387 -763.675518581882 -0.000008296297 -763.675521241789 -0.000002659907 -763.675564856771 -0.000043614982 -763.675564889174 -0.000000032403 -763.675564867863 0.000000021311 -763.675564984974 -0.000000117111 -763.675564988060 -0.000000003086 -763.675564988119 -0.000000000059 -763.675564988115 0.000000000004 -763.675564988130 -0.000000000015 -763.675564988 16 7.612749565868e+02 -2.944839153393e+03 8.454943415447e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.65801350e-01 -1.03406429e+00 5.64825746e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014453292 0.021689833 -0.028683474 0.005938428 0.010621484 0.000177915 -0.005929538 -0.004806931 0.004218995 0.010274616 -0.006425303 -0.003758830 -0.016703512 -0.032350175 0.000431594 0.005809759 -0.015293600 0.018880756 0.005304889 0.019726642 0.000326494 -0.014782554 0.012978017 0.005830825 -0.006376767 0.001055112 0.000034294 0.005871324 0.000494960 -0.001269349 0.003593274 -0.004147650 -0.002441545 -0.002982224 0.001818601 0.005332841 -0.004159712 -0.005575860 0.000066708 0.005307903 0.002835197 -0.000087462 -0.006465504 -0.002039263 0.001407913 -0.003101001 0.005153365 0.001591786 0.001848446 -0.001316228 -0.006052029 0.002835903 0.005644396 -0.000502290 0.002596678 -0.003981573 0.004845934 -0.002915530 -0.002236099 0.000279626 -0.000418172 -0.003844923 -0.000630703 0.032350175 0.009048792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -763.683048807492 -763.684179782197 -0.001130974705 -763.684177145272 0.000002636925 -763.684186336687 -0.000009191416 -763.684189534132 -0.000003197444 -763.684285785552 -0.000096251420 -763.684285910801 -0.000000125250 -763.684285828919 0.000000081882 -763.684285946889 -0.000000117970 -763.684285949022 -0.000000002133 -763.684285949178 -0.000000000156 -763.684285949175 0.000000000004 -763.684285949189 -0.000000000014 -763.684285949 13 7.606341488098e+02 -2.920978678604e+03 8.340167388492e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.064344 -14.007338 -9.950404 -9.924865 -9.917553 -9.901962 -9.897369 -9.897121 -9.891684 -9.889134 -7.665390 -5.688839 -5.684234 -5.673992 -0.839524 -0.763033 -0.715821 -0.676558 -0.658358 -0.615816 -0.548188 -0.546197 -0.520605 -0.471443 -0.457437 -0.427685 -0.401035 -0.389412 -0.384830 -0.374061 -0.346243 -0.339174 -0.331994 -0.312027 -0.309517 -0.297340 -0.276131 -0.258470 -0.218446 -0.180658 -0.170079 -0.036262 -0.017606 0.023828 0.041214 0.058157 0.100330 0.106050 0.108160 0.117814 0.128588 0.142100 0.155387 0.163344 0.176431 0.178295 0.187356 0.193063 0.209700 0.225125 0.231630 0.257824 0.267333 0.275906 0.289103 0.296532 0.299057 0.308409 0.316206 0.330132 0.351992 0.361991 0.366381 0.376783 0.386387 0.400413 0.414643 0.429317 0.433572 0.439258 0.443177 0.452751 0.482606 0.486926 0.520372 0.538134 0.570840 0.612173 0.622403 0.634658 0.652758 0.683166 0.688644 0.740785 0.776823 0.818506 0.853867 0.895807 0.904678 0.923055 0.939255 0.949553 0.978866 1.028217 1.039578 1.058307 1.074038 1.088169 1.111753 1.128739 1.177169 1.238603 1.263229 1.292890 1.405371 1.471877 5.163580 5.192163 5.269275 7.449392 22.293280 22.513427 22.550529 22.566816 22.633767 22.654044 22.683509 22.781557 31.492845 191.696198 121.096218 22.047157 15.958025 15.956413 15.958534 15.956238 15.955323 15.954548 15.955371 15.957595 18.392712 17.452745 17.460051 17.473409 1.846581 1.590578 1.625720 1.557332 1.683008 1.849684 1.414875 1.523849 1.615451 1.344996 1.354866 1.408326 0.955434 1.253624 1.379584 1.222511 1.121479 1.288025 1.181840 1.407427 1.067902 1.451690 1.518865 1.481578 1.271883 1.807459 1.518169 1.448255 1.526310 1.817919 2.232030 1.262683 1.230765 1.179119 1.239410 1.408982 1.259773 1.183045 1.269442 1.321880 1.124001 1.104845 1.128309 1.274983 1.551650 1.056429 1.061508 1.295638 1.280021 1.304916 1.228416 1.357114 1.140303 1.271039 1.396674 1.376525 1.449071 1.849233 1.790455 1.809749 1.861428 2.162121 2.018558 1.736331 2.082409 2.257741 2.208293 1.969560 1.967957 1.686556 2.049088 2.533448 2.284726 2.562837 2.893885 2.033830 2.650620 2.576590 2.409896 2.678776 2.587342 2.672084 2.674424 2.986662 3.173229 2.985484 2.909125 2.945946 2.999719 2.969933 2.967478 3.117229 2.543827 2.570771 2.604673 2.607336 2.527129 2.651536 2.584976 2.705121 3.323418 3.136731 13.880506 13.841952 13.882843 29.743937 57.409325 57.407933 57.406937 57.405866 57.380484 57.392185 57.396556 57.381616 80.071031 495.218921 7.606341488098D+02 PT1122.500S Tue Jun 6 15:51:58 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 S N C C C C C C C C H H H H H H H H H H H 0.218794 -0.712924 -0.144863 -0.410492 0.527754 -0.631395 -0.314705 -0.439536 -0.185771 -0.656882 0.239232 0.267017 0.247873 0.255490 0.224664 0.228775 0.228356 0.231575 0.222046 0.302693 0.302301 0.00000 -9.90196 -9.89737 -9.89712 -9.89168 -9.88913 -7.66539 -5.68884 -5.68423 -5.67399 -0.83952 -0.76303 -0.71582 -0.67656 -0.65836 -0.61582 -0.54819 -0.54620 -0.52060 -0.47144 -0.45744 -0.42769 -0.40103 -0.38941 -0.38483 -0.37406 -0.34624 -0.33917 -0.33199 -0.31203 -0.30952 -0.29734 -0.27613 -0.25847 -0.21845 -0.18066 -0.17008 -0.03626 -0.01761 0.02383 0.04121 0.05816 0.10033 0.10605 0.10816 0.11781 0.12859 0.14210 0.15539 0.16334 0.17643 0.17830 0.18736 0.19306 0.20970 0.22512 0.23163 0.25782 0.26733 0.27591 0.28910 0.29653 0.29906 0.30841 0.31621 0.33013 0.35199 0.36199 0.36638 0.37678 0.38639 0.40041 0.41464 0.42932 0.43357 0.43926 0.44318 0.45275 0.48261 0.48693 0.52037 0.53813 0.57084 0.61217 0.62240 0.63466 0.65276 0.68317 0.68864 0.74078 0.77682 0.81851 0.85387 0.89581 0.90468 0.92306 0.93925 0.94955 0.97887 1.02822 1.03958 1.05831 1.07404 1.08817 1.11175 1.12874 1.17717 1.23860 1.26323 1.29289 1.40537 1.47188 5.16358 5.19216 5.26928 7.44939 22.29328 22.51343 22.55053 22.56682 22.63377 22.65404 22.68351 22.78156 31.49284 191.69620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.06434 -14.00734 -9.95040 -9.92487 -9.91755 -9.90196 -9.89737 -9.89712 -9.89168 -9.88913 -7.66539 -5.68884 -5.68423 -5.67399 -0.83952 -0.76303 -0.71582 -0.67656 -0.65836 -0.61582 -0.54819 -0.54620 -0.52060 -0.47144 -0.45744 -0.42769 -0.40103 -0.38941 -0.38483 -0.37406 -0.34624 -0.33917 -0.33199 -0.31203 -0.30952 -0.29734 -0.27613 -0.25847 -0.21845 -0.18066 -0.17008 -0.03626 -0.01761 0.02383 0.04121 0.05816 0.10033 0.10605 0.10816 0.11781 0.12859 0.14210 0.15539 0.16334 0.17643 0.17830 0.18736 0.19306 0.20970 0.22512 0.23163 0.25782 0.26733 0.27591 0.28910 0.29653 0.29906 0.30841 0.31621 0.33013 0.35199 0.36199 0.36638 0.37678 0.38639 0.40041 0.41464 0.42932 0.43357 0.43926 0.44318 0.45275 0.48261 0.48693 0.52037 0.53813 0.57084 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0.19976 0.31890 0.28382 0.45597 1.18577 0.86088 1.45482 -1.29095 0.28918 -0.91349 0.72112 1.07286 0.09442 -0.41353 -0.28323 0.24697 -0.86909 0.12847 0.02227 0.28024 0.19320 0.32241 0.11209 -0.04107 0.14626 0.52764 0.28110 0.03242 0.03564 0.01213 -0.08564 -0.00884 -0.03798 0.04933 0.02165 0.00414 0.01956 0.00675 -0.01319 -0.02114 -0.01821 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74104 1.22735 0.97777 1.00834 1.06874 0.88956 1.78888 1.81253 1.79386 0.21243 0.20907 0.21226 0.57714 0.87607 0.63309 0.31886 0.96449 0.53664 1.15902 0.83143 0.80990 0.75526 0.98283 0.99533 1.17859 0.23265 0.25796 0.50115 1.17447 0.81402 0.74476 0.60020 0.83753 0.91386 0.80537 0.00908 0.03281 0.18475 1.17432 0.81410 0.74550 0.53574 0.88714 0.91221 0.83368 0.04422 0.25472 0.25763 1.17445 0.81412 0.77076 0.29707 0.88864 0.85553 0.80832 -0.13275 -0.09717 0.10198 1.17438 0.81426 0.72167 0.75100 0.85914 0.95120 0.80892 0.09226 0.27230 0.14776 1.17436 0.81414 0.74953 0.51680 0.90495 0.90068 0.81456 0.06436 0.13972 0.19962 1.17432 0.81419 0.74477 0.54223 0.91742 0.88529 0.82958 0.17660 0.10379 0.23742 1.17443 0.81415 0.75777 0.50613 0.90394 0.90872 0.78678 -0.01601 0.12168 0.22665 1.17424 0.81441 0.72454 0.67846 0.85307 0.93143 0.92394 0.10756 0.21731 0.22282 0.51317 0.23986 0.51183 0.23084 0.51119 0.22939 0.51438 0.23868 0.51504 0.26771 0.51620 0.26337 0.50888 0.26314 0.50854 0.26261 0.50853 0.27150 0.49570 0.19921 0.49538 0.19632 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N C C C C C C C C H H H H H H H H H H H 0.151901 -0.704115 -0.116850 -0.459256 0.519044 -0.592888 -0.278731 -0.425602 -0.184246 -0.647775 0.246972 0.257333 0.259413 0.246936 0.217245 0.220432 0.227984 0.228850 0.219971 0.305087 0.308295 0.00000 -7.22053099e-01 -6.50671476e-01 6.07184025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8353 -1.6538 1.5433 2.9129 -53.5076 -59.7966 -71.9117 5.4690 3.2652 4.2836 8.2310 1.9420 -10.1731 5.4690 3.2652 4.2836 -89.1595 14.9190 23.6339 -38.6652 -12.1575 23.7503 -18.2212 9.0475 3.3047 -7.5844 -2096.8712 -406.0046 -261.9459 24.0860 9.5844 -6.2268 -15.9795 20.5888 -56.4425 -418.0499 -453.0919 -119.1387 -4.4176 17.4483 -22.0560 0 -763.6842859 6.666E-9 3.769E-5 6.1195533,1.443862,-7.5634154,4.0660623,2.4275777,3.1847504 C01 [X(C8H11N1S1)] -0.7220531 -0.6506715 0.607184 @ -0.000059335 -0.000023849 -0.000067853 -0.000048200 -0.000026859 -0.000054845 0.000125279 0.000119742 0.000028755 -0.000059173 -0.000055943 -0.000016785 0.000027547 0.000050501 0.000029945 0.000033897 -0.000008805 0.000089650 0.000005300 -0.000084125 -0.000019758 0.000015438 -0.000065128 -0.000018151 -0.000012615 0.000050073 0.000017764 -0.000068149 0.000009983 -0.000023388 0.000003716 0.000014478 0.000007680 0.000014426 0.000011216 0.000012965 -0.000010997 -0.000005125 -0.000024064 0.000008120 -0.000004872 0.000004794 0.000000965 0.000013094 0.000000866 0.000000889 -0.000008986 0.000005487 -0.000014920 0.000002411 0.000002404 0.000002379 0.000003023 0.000011180 0.000012774 -0.000002550 -0.000004052 0.000009757 0.000006074 0.000009181 0.000012902 0.000005646 0.000008227 142.15729999999996 AuxInfo=1/0/N:10,6,9,8,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21SNC3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s3;s5;s7s8;s6;s4;s6;s6;s7;s8;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000074510 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.15729999999996 0 1 AuxInfo=1/0/N:10,6,9,8,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21SNC3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s3;s5;s7s8;s6;s4;s6;s6;s7;s8;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20122.inp" -scrdir="/scratch/" chk=000074510-Freq.chk nprocshared=8 mem=31GB #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 000074510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000046 0.016970 0.006462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.905804e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.6434899028 130 296 130 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.15729999999996 AuxInfo=1/0/N:10,6,9,8,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21SNC3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s3;s5;s7s8;s6;s4;s6;s6;s7;s8;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.259606 0.000000 1.850508 3.735287 0.000000 2.814133 2.450487 1.409301 0.000000 4.153951 1.396569 2.458922 1.426576 0.000000 1.910081 6.125020 2.871901 3.834854 5.013908 0.000000 2.839388 4.254606 1.415720 2.459390 2.858049 3.458005 0.000000 4.672589 2.453634 2.822518 2.454456 1.425507 5.360814 2.460222 0.000000 4.148750 3.736839 2.433620 2.820196 2.457271 4.705740 1.414370 1.409811 0.000000 2.814344 7.519395 4.256345 5.194853 6.462168 1.534765 4.861821 6.868862 6.174234 0.000000 2.917476 2.698596 2.170158 1.096024 2.193453 3.995478 3.445903 3.453106 3.916104 5.173025 0.000000 2.475635 6.321187 2.964283 4.112765 5.092540 1.102733 3.066314 5.139402 4.264600 2.196943 4.534783 0.000000 2.474669 5.679650 3.012172 3.620725 4.719441 1.102753 3.741855 5.203724 4.785848 2.198764 3.669010 1.795903 0.000000 2.971646 5.348327 2.183168 3.448625 3.951846 3.363683 1.094151 3.453880 2.189382 4.593466 4.344505 2.738032 3.909156 0.000000 5.769590 2.695535 3.919560 3.450819 2.187754 6.403167 3.451334 1.097053 2.178050 7.923078 4.365001 6.127933 6.195617 4.357495 0.000000 5.013979 4.618437 3.428651 3.916364 3.446254 5.419872 2.174903 2.168248 1.096183 6.841235 5.012285 4.798240 5.572482 2.518866 2.496823 0.000000 3.003720 7.591315 4.598109 5.322798 6.671158 2.192474 5.454775 7.283032 6.754695 1.104782 5.071236 3.116734 2.552843 5.337262 8.351605 7.529876 0.000000 3.005893 8.078890 4.566000 5.666582 6.937255 2.191447 5.015433 7.234963 6.394920 1.104661 5.726042 2.547261 3.117281 4.551502 8.298987 6.975787 1.789062 0.000000 3.811861 8.178715 5.047173 5.957804 7.138296 2.177429 5.522071 7.473034 6.754860 1.105887 5.968754 2.550994 2.550319 5.208293 8.482171 7.343983 1.788201 1.789303 0.000000 6.185250 1.015429 4.559776 3.374383 2.105913 6.992464 4.855545 2.669894 4.070184 8.426747 3.711107 7.095229 6.536210 5.935796 2.479228 4.779617 8.548685 8.979570 9.047160 0.000000 5.324115 1.015453 4.065066 2.664673 2.106269 6.240777 4.852679 3.376548 4.559137 7.528845 2.480673 6.604138 5.731309 5.930661 3.707895 5.511541 7.452917 8.139361 8.212271 1.743577 0.000000 C8H11NS 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 0 142.15729999999996 AuxInfo=1/0/N:10,6,9,8,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21SNC3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s3;s5;s7s8;s6;s4;s6;s6;s7;s8;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4814228 0.5670572 0.5049597 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18387 LenC2= 3497 LenP2D= 11858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.87D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -763.470601420152 -763.530529217762 -0.059927797610 -763.674327291315 -0.143798073553 -763.673666751357 0.000660539959 -763.682146252363 -0.008479501007 -763.684210950991 -0.002064698628 -763.684226804355 -0.000015853364 -763.684231286034 -0.000004481679 -763.684289010515 -0.000057724481 -763.684288932031 0.000000078483 -763.684289056781 -0.000000124750 -763.684289149549 -0.000000092768 -763.684289155740 -0.000000006192 -763.684289155977 -0.000000000237 -763.684289156033 -0.000000000056 -763.684289156024 0.000000000009 -763.684289156 16 7.606341741274e+02 -2.920978643416e+03 8.340166902295e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 4160749568 MDV= 4124421371 LenX= 4124421371 LenY= 4124404030 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749224 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 2.83D+02 8.30D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 5.01D+01 1.26D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 2.07D-01 5.47D-02. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 7.17D-05 9.68D-04. 37 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 7.13D-09 1.09D-05. 5 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 6.63D-13 7.77D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 4.09D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 295 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.880 4.258 109.502 -4.504 1.862 66.844 268.946 16.809 222.601 -19.334 6.245 112.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT406.300S Tue Jun 6 15:52:59 2017 -88.06435 -14.00733 -9.95040 -9.92486 -9.91756 -9.90196 -9.89736 -9.89712 -9.89169 -9.88913 -7.66540 -5.68885 -5.68424 -5.67400 -0.83952 -0.76303 -0.71582 -0.67656 -0.65836 -0.61582 -0.54819 -0.54620 -0.52060 -0.47144 -0.45744 -0.42768 -0.40103 -0.38941 -0.38483 -0.37406 -0.34624 -0.33917 -0.33199 -0.31203 -0.30952 -0.29734 -0.27613 -0.25847 -0.21845 -0.18067 -0.17008 -0.03626 -0.01760 0.02382 0.04122 0.05816 0.10033 0.10605 0.10816 0.11782 0.12859 0.14210 0.15538 0.16335 0.17643 0.17830 0.18736 0.19306 0.20970 0.22513 0.23163 0.25782 0.26734 0.27592 0.28909 0.29655 0.29907 0.30842 0.31622 0.33012 0.35203 0.36200 0.36640 0.37678 0.38640 0.40044 0.41469 0.42934 0.43361 0.43927 0.44317 0.45278 0.48262 0.48693 0.52037 0.53813 0.57083 0.61217 0.62240 0.63463 0.65277 0.68316 0.68861 0.74078 0.77684 0.81850 0.85387 0.89582 0.90468 0.92306 0.93927 0.94953 0.97887 1.02822 1.03961 1.05828 1.07404 1.08817 1.11176 1.12874 1.17717 1.23860 1.26323 1.29287 1.40538 1.47189 5.16358 5.19215 5.26927 7.44938 22.29328 22.51343 22.55053 22.56682 22.63377 22.65404 22.68351 22.78156 31.49285 191.69619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N C C C C C C C C H H H H H H H H H H H 0.151910 -0.704162 -0.116790 -0.459198 0.519034 -0.592908 -0.278830 -0.425547 -0.184264 -0.647777 0.246962 0.257339 0.259415 0.246946 0.217245 0.220436 0.227992 0.228845 0.219971 0.305086 0.308295 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N C C C C C C C C 0.151910 -0.090780 -0.116790 -0.212236 0.519034 -0.076155 -0.031884 -0.208302 0.036172 0.029030 0.00000 -7.72706779e-01 -3.28982820e-01 7.79705337e-01 1.60880389e+02 4.25809976e+00 1.09502121e+02 -4.50442377e+00 1.86217898e+00 6.68437132e+01 -12.2456 -0.0031 -0.0013 -0.0012 1.1244 7.1614 15.3576 42.7389 83.3875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9442 42.7136 83.3244 208.8647 216.4884 223.2668 236.1185 273.6431 352.9156 369.3742 400.6066 417.7650 449.0976 525.1674 578.2246 625.1761 672.3734 688.8839 779.4721 784.2544 868.7819 869.7628 873.7326 961.1719 975.6346 994.2134 1019.4523 1026.3484 1067.1008 1068.1951 1107.4193 1174.5944 1232.2796 1267.1634 1277.6244 1318.2325 1383.8439 1394.3474 1440.0215 1460.0158 1469.1322 1476.8838 1483.8063 1574.8058 1616.2339 1641.6771 2983.8272 3023.4643 3076.8537 3078.3571 3105.9424 3117.9332 3134.8717 3139.6123 3163.3885 3568.1132 3708.6849 4.0597 1.8888 3.7877 4.4363 3.5811 3.3049 1.2580 3.5703 1.2400 1.0474 2.8753 6.7336 3.1209 6.1865 4.7576 4.4606 7.1456 1.9203 1.4398 1.1443 1.7028 3.1956 1.5816 1.3333 5.8530 1.7922 1.4988 1.1893 2.3014 2.0764 1.3629 1.0755 1.2536 1.3114 1.4202 1.9566 7.7381 1.2071 3.0331 1.0931 1.0432 2.9345 1.0494 6.5263 4.6558 1.2418 1.0353 1.0576 1.1023 1.0986 1.1070 1.0867 1.0918 1.0926 1.0978 1.0449 1.1040 0.0005 0.0020 0.0155 0.1140 0.0989 0.0971 0.0413 0.1575 0.0910 0.0842 0.2719 0.6924 0.3709 1.0053 0.9372 1.0272 1.9033 0.5369 0.5154 0.4147 0.7573 1.4243 0.7114 0.7257 3.2825 1.0438 0.9178 0.7381 1.5441 1.3960 0.9848 0.8742 1.1215 1.2407 1.3659 2.0032 8.7309 1.3827 3.7057 1.3729 1.3265 3.7711 1.3612 9.5361 7.1656 1.9719 5.4309 5.6959 6.1483 6.1340 6.2919 6.2242 6.3217 6.3453 6.4724 7.8376 8.9469 2.2195 0.1752 0.9698 5.5174 4.1333 1.4652 0.3615 1.7934 307.8385 5.8500 2.6234 0.0739 4.9224 0.2281 0.9620 3.4820 1.0678 28.5959 43.1603 19.3080 7.8134 21.6197 29.7890 1.2282 15.3670 19.8493 2.4227 0.9787 8.1477 3.5921 6.6169 5.9246 0.1515 17.3086 16.0926 26.9490 17.1184 18.8167 7.7177 4.6652 16.7240 69.3502 8.5237 31.3676 133.2360 232.5022 38.6904 18.2729 5.1918 28.6764 42.3915 11.3548 12.9350 23.8310 11.6492 63.9515 20.0020 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.02 0.14 -0.08 0.11 -0.05 0.16 0.00 0.07 -0.07 0.06 0.03 0.03 0.05 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