Gaussian 09 GINC-KIMIK2101 CBGUSER 000123083 EM64L-G09RevD.01 27-Aug-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 24.0214 0 1 AuxInfo=1/0/N:1,2/E:(1,2)/CRV:1.3,2.3/rA:6C3C3HHHH/rB:s1;s1;s1;s2;s2;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27283.inp" -scrdir="/scratch/" chk=000123083.chk nprocshared=8 mem=21GB #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 000123083 1 2 3 4 5 6 12 12 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 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 1 1 1 2 2 2 3 4 5 6 1.3344 1.084 1.084 1.084 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 2 2 3 1 1 5 1 1 1 2 2 2 3 4 4 5 6 6 120.7409 120.7364 118.5227 120.7409 120.7409 118.5181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 3 3 4 4 1 1 1 1 2 2 2 2 5 6 5 6 180.0 0.0 0.0 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 25 100 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 6 6 6 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= 210 NPrTT= 1044 LenC2= 211 LenP2D= 953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 28 RedAO= T EigKep= 4.23D-03 NBF= 28 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 28 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02957 0.02957 0.02957 0.11994 0.16000 0.16000 0.16000 0.35055 0.35514 0.35514 0.35519 0.61790 RFO step: Lambda=-1.76319523D-06 EMin= 2.95651797D-02 1 2 3 0.00138150 0.00000134 0.00000000 0.00000134 0.00000000 0.00000000 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 2.56248 2.07211 2.07211 2.07211 2.07211 2.12279 2.12279 2.03761 2.12279 2.12280 2.03759 -3.14159 0.00000 0.00000 3.14159 -0.00068 -0.00001 -0.00001 -0.00001 -0.00001 0.00018 0.00018 -0.00035 0.00018 0.00018 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00204 0.00017 0.00017 0.00017 0.00017 0.00061 0.00061 -0.00122 0.00061 0.00060 -0.00121 0.00000 0.00000 0.00000 0.00000 0.00042 -0.00008 -0.00008 -0.00008 -0.00008 0.00098 0.00098 -0.00196 0.00098 0.00098 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00162 0.00009 0.00009 0.00009 0.00009 0.00159 0.00159 -0.00317 0.00158 0.00158 -0.00316 0.00000 0.00000 0.00000 0.00000 2.56085 2.07220 2.07220 2.07220 2.07220 2.12438 2.12438 2.03443 2.12438 2.12438 2.03443 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000678 0.000236 0.002032 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.249636e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 2 2 2 3 4 5 6 1.356 1.0965 1.0965 1.0965 1.0965 -DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 2 2 3 1 1 5 1 1 1 2 2 2 3 4 4 5 6 6 121.6269 121.6268 116.7463 121.6271 121.6273 116.7455 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004 D1 D2 D3 3 3 4 1 1 1 2 2 2 5 6 5 180.0 0.0 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 24.0214 AuxInfo=1/0/N:1,2/E:(1,2)/CRV:1.3,2.3/rA:6C3C3HHHH/rB:s1;s1;s1;s2;s2;/rC:;;;;;; 0.000000 1.334400 0.000000 1.084011 2.105822 0.000000 1.083960 2.105732 1.863388 0.000000 2.105822 1.084011 3.072216 2.442500 0.000000 2.105822 1.084011 2.442600 3.072136 1.863388 0.000000 144.4193876 30.2686045 25.0238913 -0.36740 -0.31114 -0.24126 -0.02646 0.11755 0.12177 0.17369 0.23016 0.24047 0.27185 0.28854 0.28894 0.37161 0.49736 0.51762 0.58203 0.85719 0.96934 1.08541 1.13189 1.36057 22.36699 22.67069 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 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 -9.89451 -9.89389 -0.69006 -0.51812 -0.42235 -0.36740 -0.31114 -0.24126 -0.02646 0.11755 0.12177 0.17369 0.23016 0.24047 0.27185 0.28854 0.28894 0.37161 0.49736 0.51762 0.58203 0.85719 0.96934 1.08541 1.13189 1.36057 22.36699 22.67069 0.42325 0.42577 -0.10173 0.07945 0.00000 -0.00710 0.00000 0.00000 0.00000 0.06295 -0.04928 0.00001 0.02141 0.01501 0.00000 -0.00001 0.00000 0.00000 0.00000 0.07578 -0.05021 -0.12125 0.06982 -0.00001 0.00909 0.00001 -1.24487 -1.24587 0.30627 0.30775 -0.12792 0.10111 0.00001 -0.00922 0.00000 0.00000 0.00000 0.08056 -0.06554 0.00001 0.02975 0.02024 0.00000 -0.00001 0.00000 0.00000 0.00000 0.12648 -0.06735 -0.19260 0.10669 -0.00002 0.02459 0.00001 1.35428 1.37669 0.01174 0.01405 0.35590 -0.28960 -0.00002 0.02659 0.00001 0.00000 0.00000 -0.14511 0.19275 -0.00002 -0.10944 -0.07201 -0.00001 0.00005 0.00000 0.00000 0.00006 -1.15906 0.17007 1.65763 -0.80504 0.00020 -0.50955 -0.00011 -0.27632 -0.37833 -0.00680 -0.01614 0.20136 -0.22275 -0.00002 -0.04201 0.00000 0.00000 0.00000 -2.69823 1.51923 -0.00049 -0.10419 0.39063 0.00013 -0.00002 0.00000 0.00000 0.00005 1.70850 1.44591 -5.01747 1.55434 -0.00056 1.72557 0.00043 0.25804 0.65101 -0.00031 0.00071 0.11859 0.19795 0.00000 0.47933 0.00001 0.00000 0.00000 0.08141 -0.23540 -0.00003 0.18965 0.48281 -0.00005 -0.00002 0.00000 0.00000 -0.00013 -0.07895 1.07313 -0.11566 0.23221 0.00001 -0.28794 0.00001 0.02292 -0.02889 0.00000 0.00000 0.00001 -0.00002 0.38698 0.00000 -0.36817 0.03730 0.04048 0.00007 -0.00005 -0.55633 -0.00001 -0.00005 -0.37145 0.66919 -0.04798 -0.05474 0.43751 0.00008 0.00006 -0.00004 -0.00002 0.34233 0.00006 -0.39956 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02949 0.00000 0.02806 0.48952 0.53113 -0.00001 0.00000 0.04241 0.00000 0.00000 0.02802 -0.05095 -0.63151 -0.71960 -0.03326 -0.00001 0.00000 0.00000 0.00000 -0.02609 0.00000 0.03046 0.00000 0.00000 0.00105 -0.00396 -0.01376 0.03605 0.00000 0.07121 0.00000 0.00000 0.00000 -1.33611 -0.81183 -0.00028 1.78235 -1.11065 0.00022 -0.00029 0.00000 0.00000 0.00039 -0.24568 -0.02648 -0.92819 -0.46746 -0.00019 1.73564 0.00024 -0.04877 0.16253 0.00000 0.00000 0.00000 0.00000 0.07536 -0.00001 -0.14351 0.01409 0.04720 0.00004 0.00007 -0.56598 -0.00038 0.00024 1.25840 -2.35190 0.04867 0.10072 6.67744 0.00053 0.00092 0.00011 -0.00029 -1.07598 0.00014 4.71016 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00574 0.00000 0.01094 0.18471 0.61756 0.00000 0.00000 0.04312 0.00003 -0.00002 -0.09562 0.17915 0.64579 1.31179 -0.50907 -0.00004 -0.00007 -0.00001 0.00002 0.08200 -0.00001 -0.35898 0.00000 0.00000 0.42571 -0.42331 -0.10173 -0.07946 0.00000 -0.00710 0.00000 0.00000 0.00000 -0.06300 -0.04922 0.00000 -0.02142 0.01499 0.00000 0.00000 0.00000 0.00000 -0.00001 0.07577 0.05022 0.12126 0.06980 0.00001 -0.00910 0.00000 -1.24491 1.24583 0.30805 -0.30597 -0.12791 -0.10112 0.00000 -0.00922 0.00000 0.00000 0.00000 -0.08063 -0.06546 0.00000 -0.02977 0.02022 0.00000 0.00000 0.00000 0.00000 -0.00002 0.12647 0.06736 0.19262 0.10666 0.00001 -0.02459 -0.00001 1.35432 -1.37665 0.01183 -0.01398 0.35589 0.28961 0.00000 0.02660 0.00000 0.00000 0.00000 0.14530 0.19262 -0.00002 0.10950 -0.07191 0.00001 0.00000 0.00000 0.00000 0.00011 -1.15902 -0.17022 -1.65775 -0.80478 -0.00009 0.50957 0.00006 -0.27633 0.37832 -0.00689 0.01610 0.20136 0.22276 0.00000 -0.04201 0.00000 0.00000 0.00000 2.69966 1.51646 0.00020 0.10390 0.39086 -0.00015 0.00005 0.00000 0.00000 -0.00031 1.70844 -1.44566 5.01770 1.55366 0.00036 -1.72557 -0.00036 0.25805 -0.65100 0.00030 0.00071 -0.11859 0.19795 0.00002 -0.47933 -0.00002 0.00000 0.00000 0.08167 0.23531 0.00001 0.19005 -0.48265 0.00004 -0.00002 0.00000 0.00000 -0.00010 0.07884 1.07314 -0.11570 -0.23223 0.00004 -0.28794 0.00001 -0.02292 -0.02890 0.00000 0.00000 0.00000 -0.00001 0.38694 0.00000 0.36820 0.03730 -0.04048 0.00004 -0.00002 -0.55641 -0.00014 -0.00009 -0.37094 -0.66945 -0.04797 0.05474 -0.43742 -0.00004 -0.00005 0.00000 0.00002 0.34238 0.00001 0.39950 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02949 0.00000 -0.02806 0.48952 -0.53113 0.00000 0.00000 0.04242 0.00001 0.00001 0.02799 0.05096 -0.63151 0.71959 0.03325 0.00000 0.00000 0.00000 0.00000 -0.02610 0.00000 -0.03045 0.00000 0.00000 -0.00103 -0.00397 0.01376 0.03605 0.00000 -0.07121 0.00000 0.00000 0.00000 -1.33537 0.81321 -0.00049 1.78156 1.11212 -0.00005 -0.00020 0.00000 0.00000 -0.00003 0.24581 -0.02646 -0.92807 0.46759 -0.00018 1.73569 0.00005 0.04877 0.16253 0.00000 0.00000 0.00001 0.00000 0.07533 0.00001 0.14352 0.01409 -0.04720 0.00007 -0.00009 -0.56626 0.00013 -0.00010 1.25645 2.35289 0.04864 -0.10072 -6.67706 -0.00048 -0.00083 -0.00005 0.00021 -1.07660 -0.00030 -4.70971 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00574 0.00000 -0.01094 0.18471 -0.61756 -0.00001 0.00001 0.04314 -0.00001 0.00001 -0.09547 -0.17922 0.64580 -1.31179 0.50904 0.00004 0.00006 0.00000 -0.00002 0.08205 0.00002 0.35895 0.00000 0.00000 -0.00070 -0.00018 0.08549 -0.14555 -0.14963 -0.11983 0.19730 0.00000 0.00000 0.03785 -0.05840 -0.10126 0.12101 -0.02703 0.11433 -0.03381 -0.00005 0.00000 0.07992 -0.25430 -0.09498 -0.13681 0.65586 0.75799 -0.75413 -0.83972 0.03497 0.01040 0.00225 0.00119 0.01966 -0.05862 -0.07952 -0.09050 0.13676 0.00001 0.00007 0.33822 -1.04778 -1.02172 1.32042 -0.00513 0.78722 -0.54843 -0.00036 0.00046 3.58147 -0.40346 -0.16844 0.78997 -1.04493 -1.57393 1.21500 3.16679 -0.09479 -0.05359 -0.00070 -0.00018 0.08550 -0.14557 0.14963 -0.11981 -0.19731 0.00000 0.00000 0.03782 -0.05838 0.10123 0.12104 -0.02704 -0.11432 0.03381 0.00005 0.00000 -0.07982 -0.25431 -0.09499 -0.13669 0.65577 -0.75798 -0.75423 0.83978 0.03497 0.01042 0.00225 0.00120 0.01967 -0.05862 0.07951 -0.09048 -0.13676 -0.00001 -0.00007 0.33805 -1.04774 1.02170 1.32089 -0.00527 -0.78726 0.54802 0.00036 -0.00046 -3.58148 -0.40412 -0.16949 0.78976 -1.04449 1.57403 1.21496 -3.16694 -0.09480 -0.05364 -0.00070 0.00018 0.08549 0.14556 0.14961 -0.11982 0.19732 0.00000 0.00000 -0.03791 -0.05834 0.10126 -0.12098 -0.02713 -0.11431 -0.03389 0.00006 0.00000 0.07989 -0.25431 0.09498 0.13685 0.65577 -0.75820 0.75413 -0.83958 0.03497 -0.01041 0.00226 -0.00118 0.01966 0.05862 0.07952 -0.09049 0.13678 -0.00001 0.00007 -0.33922 -1.04734 1.02208 -1.32058 -0.00626 -0.78674 -0.54876 0.00036 0.00046 3.58110 -0.40354 0.16930 -0.79001 -1.04467 1.57450 -1.21477 3.16636 -0.09479 0.05362 -0.00070 0.00018 0.08548 0.14556 -0.14960 -0.11982 -0.19732 0.00000 0.00000 -0.03789 -0.05836 -0.10123 -0.12100 -0.02713 0.11431 0.03392 -0.00006 0.00000 -0.07986 -0.25431 0.09496 0.13682 0.65580 0.75806 0.75424 0.83959 0.03497 -0.01040 0.00226 -0.00118 0.01967 0.05863 -0.07951 -0.09048 -0.13678 0.00001 -0.00007 -0.33902 -1.04751 -1.02169 -1.32079 -0.00647 0.78673 0.54903 -0.00036 -0.00046 -3.58102 -0.40408 0.16845 -0.79001 -1.04451 -1.57436 -1.21522 -3.16629 -0.09479 0.05360 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 H 1S 2S 4 H 1S 2S 5 H 1S 2S 6 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 H 1S|2S|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S 1.17447 0.81438 0.76476 0.51877 0.94188 0.94210 0.73169 0.07841 0.19882 0.26913 1.17447 0.81438 0.76476 0.51879 0.94188 0.94208 0.73169 0.07841 0.19881 0.26913 0.51799 0.26481 0.51801 0.26478 0.51799 0.26482 0.51799 0.26482 0.0000 0.0000 0.0000 0.0000 -11.9320 -11.7256 -15.5704 0.0001 0.0000 -0.2948 1.1440 1.3504 -2.4944 0.0001 0.0000 -0.2948 -0.0001 0.0002 0.0000 -0.0002 -0.0001 0.0000 -0.0001 0.0001 0.0000 0.0000 -65.0556 -24.7098 -18.0905 0.0002 0.0000 -0.0002 0.0884 0.0000 0.4189 -11.8485 -14.9876 -7.8351 -0.2407 0.0000 -0.0001 0 0 0 0 0 0 24.0214 AuxInfo=1/0/N:1,2/E:(1,2)/CRV:1.3,2.3/rA:6C3C3HHHH/rB:s1;s1;s1;s2;s2;/rC:;;;;;; 0.000000 1.356006 0.000000 1.096514 2.144876 0.000000 1.096515 2.144875 1.867323 0.000000 2.144879 1.096515 3.125209 2.506001 0.000000 2.144881 1.096515 2.506006 3.125210 1.867316 0.000000 143.8119206 29.1088344 24.2087619 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= 28 28 28 28 28 MxSgAt= 6 MxSgA2= 6. 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 6 6 6 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 6 6 6 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= 210 NPrTT= 1044 LenC2= 211 LenP2D= 945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 28 RedAO= T EigKep= 4.63D-03 NBF= 28 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 28 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= 28 28 28 28 28 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -78.3933962270045 -78.4193016393744 -0.025905412370 -78.4588899965924 -0.039588357218 -78.4589068499916 -0.000016853399 -78.4589069793058 -0.000000129314 -78.4589402428296 -0.000033263524 -78.4589401681491 0.000000074681 -78.4589402574008 -0.000000089252 -78.4589402574253 -0.000000000025 -78.4589402574696 -0.000000000044 -78.4589402575 10 7.810647010554e+01 -2.483745891724e+02 5.843984588803e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=963913. IVT= 21306 IEndB= 21306 NGot= 2818572288 MDV= 2818468362 LenX= 2818468362 LenY= 2818467137 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.69957652e-06 1.67572788e-05 -1.27562275e-06 1 2 3 4 5 6 6 6 1 1 1 1 -0.013609383 -0.000024256 0.000001853 0.013635732 -0.000005917 0.000000453 -0.007007942 -0.005425255 0.000419762 -0.007032149 0.005455144 -0.000422048 0.007006387 0.005428225 -0.000419987 0.007007355 -0.005427941 0.000419967 0.013635732 0.006176709 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -78.4600837570329 -78.4600865010327 -0.000002744000 -78.4600866276642 -0.000000126632 -78.4600869089739 -0.000000281310 -78.4600869089871 -0.000000000013 -78.4600869089877 -0.000000000001 -78.4600869089888 -0.000000000001 -78.4600869090 7 7.798311323292e+01 -2.473056967204e+02 5.798226131855e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=963913. IVT= 21306 IEndB= 21306 NGot= 2818572288 MDV= 2818468362 LenX= 2818468362 LenY= 2818467137 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= 406 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 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 -9.900061 -9.899552 -0.683495 -0.519182 -0.415123 -0.368458 -0.310169 -0.238383 -0.031337 0.111944 0.121379 0.163691 0.228415 0.240616 0.273085 0.289589 0.290604 0.368233 0.487363 0.521091 0.550317 0.847754 0.964630 1.074121 1.129508 1.319673 22.363450 22.651754 15.958000 15.958765 1.539753 1.299162 0.926274 1.232080 1.038985 1.038539 1.224020 0.990518 0.977714 1.283659 0.773960 0.960783 0.873386 1.587451 1.294578 1.599003 1.052930 1.784750 3.279733 3.116577 2.856810 2.476602 2.480673 2.869313 57.392606 57.398098 7.798311323292D+01 PT66.300S 2017-08-27T10:17:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 C C H H H H -0.434402 -0.434377 0.217197 0.217206 0.217187 0.217188 0.00000 -0.36846 -0.31017 -0.23838 -0.03134 0.11194 0.12138 0.16369 0.22841 0.24062 0.27308 0.28959 0.29060 0.36823 0.48736 0.52109 0.55032 0.84775 0.96463 1.07412 1.12951 1.31967 22.36345 22.65175 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 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 -9.90006 -9.89955 -0.68350 -0.51918 -0.41512 -0.36846 -0.31017 -0.23838 -0.03134 0.11194 0.12138 0.16369 0.22841 0.24062 0.27308 0.28959 0.29060 0.36823 0.48736 0.52109 0.55032 0.84775 0.96463 1.07412 1.12951 1.31967 22.36345 22.65175 0.42455 -0.42454 -0.10123 -0.07945 0.00000 -0.00738 0.00000 0.00000 0.00000 -0.06513 -0.04970 0.00000 0.02002 0.01407 0.00000 0.00000 0.00000 0.00000 0.00000 0.07623 -0.05128 -0.11905 0.06965 0.00000 0.01233 0.00000 -1.24494 -1.24574 0.30720 -0.30686 -0.12736 -0.10105 0.00000 -0.00961 0.00000 0.00000 0.00000 -0.08344 -0.06604 0.00000 0.02804 0.01900 0.00000 0.00000 0.00000 0.00000 0.00000 0.12729 -0.06874 -0.18899 0.10627 0.00000 0.02931 0.00000 1.35443 1.37565 0.01169 -0.01380 0.35630 0.28973 0.00000 0.02879 0.00000 0.00000 0.00000 0.15683 0.19435 0.00000 -0.10969 -0.07076 0.00000 0.00000 0.00000 0.00000 0.00000 -1.16177 0.18812 1.63435 -0.80053 0.00000 -0.53940 0.00000 -0.27695 -0.37383 -0.00680 0.01561 0.20711 0.22782 0.00000 -0.03875 0.00000 0.00000 0.00000 2.60550 1.50378 -0.00001 0.03491 0.45373 0.00000 0.00000 0.00000 0.00000 -0.00001 1.70884 1.20356 -4.87522 1.55192 -0.00001 1.74568 0.00001 0.25891 0.63444 -0.00033 -0.00062 0.11348 -0.19688 0.00000 0.47632 0.00000 0.00000 0.00000 -0.07612 -0.24714 0.00001 0.18638 0.48545 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.08430 1.05084 -0.14371 0.22103 0.00000 -0.29289 0.00000 0.02178 -0.02606 0.00000 0.00000 0.00000 0.00000 0.38590 -0.00001 -0.36587 0.03725 0.04057 0.00000 0.00001 0.53199 0.00000 -0.00001 -0.41029 0.70795 -0.04823 -0.05435 0.34733 0.00000 0.00000 0.00000 0.00000 -0.33729 0.00000 -0.39320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02941 0.00000 0.02788 0.48887 0.53240 0.00000 0.00000 -0.04056 0.00000 0.00000 0.03093 -0.05391 -0.63541 -0.71422 -0.02639 0.00000 0.00000 0.00000 0.00000 0.02571 0.00000 0.02997 0.00000 0.00000 0.00111 0.00386 -0.01397 -0.03513 0.00000 0.07278 0.00000 0.00000 0.00000 1.27634 -0.80917 0.00001 1.87227 -1.13384 0.00001 -0.00002 0.00000 0.00000 0.00007 -0.26959 -0.08449 -0.85938 -0.47275 0.00001 1.74551 0.00006 -0.05106 0.15983 0.00000 0.00000 0.00000 0.00000 0.07526 0.00000 -0.12910 0.01432 0.04589 -0.00001 0.00001 0.58891 -0.00002 0.00001 1.17996 -1.76580 0.04864 0.09993 6.54654 0.00000 0.00011 0.00000 0.00001 1.02996 -0.00002 4.47325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00573 0.00000 0.00984 0.18772 0.60068 0.00000 0.00000 -0.04487 0.00000 0.00000 -0.08959 0.13451 0.64641 1.30085 -0.49909 0.00000 -0.00001 0.00000 0.00000 -0.07850 0.00000 -0.34093 0.00000 0.00000 0.42449 0.42460 -0.10123 0.07945 0.00000 -0.00738 0.00000 0.00000 0.00000 0.06513 -0.04971 0.00000 -0.02002 0.01407 0.00000 0.00000 0.00000 0.00000 0.00000 0.07623 0.05129 0.11905 0.06965 0.00000 -0.01233 0.00000 -1.24494 1.24574 0.30716 0.30690 -0.12736 0.10105 0.00000 -0.00961 0.00000 0.00000 0.00000 0.08344 -0.06604 0.00000 -0.02804 0.01900 0.00000 0.00000 0.00000 0.00000 0.00000 0.12729 0.06875 0.18899 0.10627 0.00000 -0.02931 0.00000 1.35443 -1.37565 0.01169 0.01381 0.35630 -0.28973 0.00000 0.02880 0.00000 0.00000 0.00000 -0.15682 0.19435 0.00000 0.10970 -0.07075 0.00000 0.00000 0.00000 0.00000 0.00000 -1.16176 -0.18820 -1.63435 -0.80054 0.00000 0.53938 0.00000 -0.27695 0.37383 -0.00680 -0.01561 0.20711 -0.22782 0.00000 -0.03875 0.00000 0.00000 0.00000 -2.60546 1.50384 -0.00001 -0.03489 0.45375 0.00000 0.00000 0.00000 0.00000 0.00002 1.70891 -1.20345 4.87523 1.55195 -0.00001 -1.74564 -0.00001 0.25891 -0.63444 0.00033 -0.00062 -0.11348 -0.19688 0.00000 -0.47632 0.00000 0.00000 0.00000 -0.07612 0.24714 0.00000 0.18642 -0.48544 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.08423 1.05084 -0.14371 -0.22103 0.00000 -0.29290 0.00000 -0.02178 -0.02606 0.00000 0.00000 0.00000 0.00000 0.38590 0.00000 0.36587 0.03725 -0.04057 0.00000 0.00000 0.53199 0.00000 0.00000 -0.41025 -0.70797 -0.04823 0.05435 -0.34732 0.00000 -0.00001 0.00000 0.00000 -0.33730 0.00000 0.39320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02941 0.00000 -0.02788 0.48887 -0.53240 0.00000 0.00000 -0.04056 0.00000 0.00000 0.03093 0.05391 -0.63541 0.71422 0.02639 0.00000 0.00000 0.00000 0.00000 0.02571 0.00000 -0.02997 0.00000 0.00000 -0.00111 0.00386 0.01397 -0.03513 0.00000 -0.07278 0.00000 0.00000 0.00000 1.27637 0.80913 0.00000 1.87224 1.13395 0.00001 0.00001 0.00000 0.00000 -0.00004 0.26962 -0.08447 -0.85937 0.47272 0.00000 1.74553 -0.00002 0.05106 0.15983 0.00000 0.00000 0.00000 0.00000 0.07526 0.00000 0.12910 0.01432 -0.04589 -0.00002 0.00000 0.58893 -0.00001 -0.00001 1.17987 1.76587 0.04864 -0.09993 -6.54649 0.00000 -0.00011 0.00001 0.00000 1.03002 -0.00001 -4.47320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00573 0.00000 -0.00984 0.18772 -0.60068 0.00000 0.00000 -0.04487 0.00000 0.00000 -0.08958 -0.13451 0.64641 -1.30085 0.49909 0.00000 0.00001 0.00000 0.00000 -0.07850 0.00000 0.34092 0.00000 0.00000 -0.00069 0.00016 0.08505 0.14394 -0.14964 -0.11982 0.19592 0.00000 0.00000 -0.04455 -0.05809 0.10893 0.11893 -0.02427 0.11160 -0.02828 -0.00006 0.00000 0.08943 -0.25643 -0.09898 -0.14509 0.65376 -0.75288 -0.74915 -0.82524 0.03426 0.00876 0.00224 -0.00114 0.01944 0.05854 -0.08521 -0.09074 0.14618 0.00001 0.00006 -0.35373 -1.04840 1.01241 1.30617 -0.05299 0.67868 -0.24670 -0.00037 0.00046 3.44899 -0.40113 -0.13034 0.80492 -1.04739 1.52887 1.19507 3.03562 -0.09489 -0.05102 -0.00069 0.00016 0.08505 0.14394 0.14964 -0.11982 -0.19592 0.00000 0.00000 -0.04455 -0.05809 -0.10893 0.11893 -0.02427 -0.11160 0.02828 0.00006 0.00000 -0.08943 -0.25643 -0.09898 -0.14509 0.65376 0.75288 -0.74916 0.82523 0.03426 0.00876 0.00224 -0.00114 0.01944 0.05854 0.08521 -0.09075 -0.14618 -0.00001 -0.00006 -0.35374 -1.04841 -1.01240 1.30617 -0.05299 -0.67867 0.24669 0.00037 -0.00046 -3.44897 -0.40113 -0.13045 0.80492 -1.04740 -1.52886 1.19507 -3.03560 -0.09489 -0.05102 -0.00069 -0.00016 0.08505 -0.14394 0.14964 -0.11982 0.19592 0.00000 0.00000 0.04455 -0.05809 -0.10893 -0.11893 -0.02427 -0.11160 -0.02829 0.00006 0.00000 0.08942 -0.25644 0.09897 0.14508 0.65375 0.75289 0.74917 -0.82521 0.03426 -0.00876 0.00224 0.00114 0.01944 -0.05854 0.08521 -0.09074 0.14619 -0.00001 0.00006 0.35371 -1.04841 -1.01241 -1.30620 -0.05308 -0.67866 -0.24674 0.00037 0.00046 3.44892 -0.40115 0.13042 -0.80493 -1.04738 -1.52890 -1.19510 3.03555 -0.09489 0.05102 -0.00069 -0.00016 0.08505 -0.14394 -0.14964 -0.11982 -0.19592 0.00000 0.00000 0.04455 -0.05809 0.10893 -0.11893 -0.02427 0.11160 0.02829 -0.00006 0.00000 -0.08943 -0.25644 0.09896 0.14509 0.65374 -0.75290 0.74917 0.82522 0.03426 -0.00876 0.00224 0.00114 0.01944 -0.05854 -0.08521 -0.09074 -0.14619 0.00001 -0.00006 0.35371 -1.04840 1.01242 -1.30619 -0.05308 0.67867 0.24674 -0.00037 -0.00046 -3.44894 -0.40114 0.13030 -0.80492 -1.04737 1.52891 -1.19509 -3.03557 -0.09489 0.05102 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 H 1S 2S 4 H 1S 2S 5 H 1S 2S 6 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 H 1S|2S|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S 1.17451 0.81441 0.76392 0.53306 0.93164 0.93354 0.72718 0.08006 0.19142 0.27355 1.17451 0.81441 0.76392 0.53306 0.93164 0.93354 0.72718 0.08006 0.19142 0.27355 0.51271 0.27565 0.51271 0.27565 0.51271 0.27565 0.51271 0.27565 Mulliken charges: 1 1 2 3 4 5 6 C C H H H H -0.423282 -0.423282 0.211641 0.211641 0.211640 0.211641 0.00000 1.78376787e-06 3.42320828e-07 3.62004324e-09 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -11.7495 -11.8496 -15.6969 0.0000 0.0000 -0.2950 1.3492 1.2490 -2.5982 0.0000 0.0000 -0.2950 -0.0005 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -66.8277 -25.1612 -18.3703 0.0003 0.0000 0.0001 0.0967 0.0000 0.4236 -12.0693 -15.5064 -7.9494 -0.2635 0.0000 0.0001 0 -78.4600869 6.233E-10 3.879E-4 1.0030964,0.9286267,-1.9317231,-0.0000011,0.,-0.2193034 C01 [X(C2H4)] 0.0000018 0.0000003 0. @ 0.001107187 0.000000299 -0.000000020 -0.001105306 0.000000261 -0.000000017 -0.000214787 0.000138537 -0.000005898 -0.000214703 -0.000138899 0.000005922 0.000213852 -0.000138434 0.000005887 0.000213758 0.000138236 -0.000005873 24.0214 AuxInfo=1/0/N:1,2/E:(1,2)/CRV:1.3,2.3/rA:6C3C3HHHH/rB:s1;s1;s1;s2;s2;/rC:;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000123083 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 CS[SG(C2H4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 24.0214 0 1 AuxInfo=1/0/N:1,2/E:(1,2)/CRV:1.3,2.3/rA:6C3C3HHHH/rB:s1;s1;s1;s2;s2;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11644.inp" -scrdir="/scratch/" chk=000123083-Freq.chk nprocshared=8 mem=21GB #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 000123083 1 2 3 4 5 6 12 12 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 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| 0.001118 0.000392 0.002442 0.001467 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.439758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 32.8802430704 28 64 28 8 8 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 6 6 6 1.00e+00 60 F 0 0 0 0 0 0 24.0214 AuxInfo=1/0/N:1,2/E:(1,2)/CRV:1.3,2.3/rA:6C3C3HHHH/rB:s1;s1;s1;s2;s2;/rC:;;;;;; 0.000000 1.356005 0.000000 1.096514 2.144876 0.000000 1.096515 2.144875 1.867322 0.000000 2.144878 1.096515 3.125209 2.506001 0.000000 2.144880 1.096515 2.506007 3.125210 1.867315 0.000000 C2H4 CS 2 CS 2 C1 1 0 0 0 0 0 0 24.0214 AuxInfo=1/0/N:1,2/E:(1,2)/CRV:1.3,2.3/rA:6C3C3HHHH/rB:s1;s1;s1;s2;s2;/rC:;;;;;; 143.8119996 29.1088516 24.2087760 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= 210 NPrTT= 1044 LenC2= 211 LenP2D= 945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 28 RedAO= T EigKep= 6.55D-03 NBF= 24 4 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 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= 28 28 28 28 28 MxSgAt= 6 MxSgA2= 6. 1 = 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 6.35D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|Virtual|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') Closed 1 0 1 -78.3995259332948 -78.4230906257585 -0.023564692464 -78.4600470763089 -0.036956450550 -78.4600663371870 -0.000019260878 -78.4600664840615 -0.000000146875 -78.4600852322230 -0.000018748161 -78.4600852338825 -0.000000001660 -78.4600852343483 -0.000000000466 -78.4600852344576 -0.000000000109 -78.4600852344681 -0.000000000010 -78.4600852344684 0.000000000000 -78.4600852345 11 7.798312134730e+01 -2.473057385695e+02 5.798228891731e+01 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=965161. IVT= 21378 IEndB= 21378 NGot= 2818572288 MDV= 2818496874 LenX= 2818496874 LenY= 2818495649 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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= 2818572196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=943979. 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 7.62D-16 4.76D-09 XBig12= 5.78D+01 6.87D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 7.62D-16 4.76D-09 XBig12= 8.78D+00 1.47D+00. 18 vectors produced by pass 2 Test12= 7.62D-16 4.76D-09 XBig12= 3.94D-02 7.20D-02. 17 vectors produced by pass 3 Test12= 7.62D-16 4.76D-09 XBig12= 1.43D-05 1.89D-03. 4 vectors produced by pass 4 Test12= 7.62D-16 4.76D-09 XBig12= 1.31D-09 1.18D-05. 1 vectors produced by pass 5 Test12= 7.62D-16 4.76D-09 XBig12= 6.90D-15 5.22D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 76 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 19.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 18.451 0.000 31.579 0.000 0.000 9.063 25.930 0.000 61.478 0.000 0.000 11.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT20.500S 2017-08-27T10:18:02.000+02:00 -9.90006 -9.89955 -0.68349 -0.51918 -0.41512 -0.36846 -0.31017 -0.23838 -0.03133 0.11195 0.12138 0.16369 0.22842 0.24062 0.27309 0.28959 0.29062 0.36824 0.48734 0.52109 0.55032 0.84775 0.96463 1.07412 1.12951 1.31967 22.36345 22.65175 1-A'. 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