Gaussian 09 GINC-KIMIK2030 CBGUSER 000231652 EM64L-G09RevD.01 21-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 102.0703 0 1 AuxInfo=1/0/N:4,5,7,8,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,8.1/rA:21O1NCCCC3CCHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s3;s2;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4217.inp" -scrdir="/scratch/" chk=000231652.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 000231652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 6 3 7 8 4 5 6 9 10 11 12 13 14 15 16 17 18 19 20 21 1.2097 1.4988 1.4964 1.4964 1.5405 1.5405 1.553 1.1001 1.0955 1.0941 1.0954 1.1001 1.0942 1.1023 1.0997 1.1027 1.1017 1.1027 1.0997 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 2 2 4 4 5 3 3 3 9 9 10 3 3 3 12 12 13 1 1 3 2 2 2 16 16 17 2 2 2 19 19 20 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 4 5 6 5 6 6 9 10 11 10 11 11 12 13 14 13 14 14 3 15 15 16 17 18 17 18 18 19 20 21 20 21 21 112.5846 112.5799 109.0178 109.4233 109.4245 115.4575 109.3775 106.4894 106.4994 110.0014 112.4654 111.9473 107.0389 107.2222 107.9067 112.4668 110.0025 111.9466 107.0444 107.9044 107.2174 123.9262 121.273 114.8008 109.7861 114.1214 108.8111 108.9772 106.7298 108.145 114.125 109.7762 108.8192 108.9859 108.1344 106.7297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 4 4 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 5 6 4 5 6 16 17 18 16 17 18 19 20 21 19 20 21 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 1 15 1 15 1 15 -58.23 -178.0575 61.8493 178.0458 58.2182 -61.8749 62.322 -60.3442 178.7919 -171.9994 65.3344 -55.5296 60.2393 -62.4332 -178.902 -65.442 171.8855 55.4167 -48.5402 70.6659 -167.643 71.3162 -169.4777 -47.7866 -173.9702 -54.7641 66.9271 -70.7347 48.4799 167.5768 169.4097 -71.3757 47.7212 54.7024 173.917 -66.9861 -0.0271 179.9742 121.6427 -58.3559 -121.7059 58.2955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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= 2775 NPrTT= 13737 LenC2= 2746 LenP2D= 10158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.72D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00249 0.00253 0.00415 0.00455 0.01130 0.01588 0.03820 0.05194 0.05312 0.05497 0.05696 0.05710 0.06043 0.06733 0.06779 0.07221 0.07410 0.07477 0.13407 0.14357 0.15842 0.15964 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16092 0.16209 0.16614 0.17057 0.20050 0.21541 0.22360 0.24901 0.28471 0.28606 0.32083 0.32831 0.33042 0.33371 0.33487 0.33489 0.33564 0.33656 0.33676 0.33796 0.33916 0.34167 0.34232 0.34349 0.34490 0.38115 0.87248 RFO step: Lambda=-2.37072202D-07. 1 2 0.00074932 0.00000040 0.00000039 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.36804 2.81023 2.80265 2.80262 2.94889 2.94813 2.92698 2.08609 2.08441 2.08695 2.08450 2.08593 2.08685 2.12925 2.08353 2.10287 2.08884 2.10296 2.08376 2.08886 2.02637 2.02613 1.94153 1.93032 1.93120 2.00867 1.87397 1.85623 1.85672 1.89420 1.96662 1.92793 1.89680 1.89575 1.88121 1.96768 1.89481 1.92690 1.89668 1.88066 1.89577 2.20064 2.10040 1.98215 1.93336 1.98639 1.88733 1.89901 1.86741 1.88607 1.98650 1.93418 1.88705 1.89855 1.88620 1.86704 -0.93838 -3.01266 1.16541 3.01374 0.93946 -1.16565 0.97667 -1.16960 3.01782 -2.93788 1.19903 -0.89674 1.17220 -0.97419 -3.01518 -1.19654 2.94025 0.89926 -0.91839 1.18311 -2.99494 1.19029 -2.99140 -0.88626 -3.11082 -1.00933 1.09581 -1.18891 0.91353 2.98986 2.98616 -1.19459 0.88175 1.00442 3.10686 -1.10000 -0.00151 3.13906 2.14240 -1.00023 -2.14691 0.99365 -0.00003 -0.00002 0.00000 0.00003 -0.00013 -0.00011 0.00009 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00007 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00010 0.00000 0.00011 -0.00004 0.00002 0.00003 0.00005 -0.00001 -0.00005 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00003 -0.00007 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00006 0.00001 0.00003 0.00000 -0.00005 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00007 0.00008 0.00010 0.00011 -0.00004 -0.00004 -0.00029 -0.00004 -0.00007 -0.00003 -0.00007 -0.00004 -0.00003 0.00002 -0.00005 -0.00001 -0.00003 -0.00002 -0.00005 -0.00003 -0.00006 -0.00001 0.00005 -0.00007 -0.00001 0.00012 -0.00007 0.00001 0.00002 -0.00008 -0.00006 -0.00002 0.00012 0.00006 -0.00001 -0.00006 -0.00008 -0.00002 0.00012 -0.00001 0.00006 0.00007 -0.00016 0.00009 -0.00005 -0.00009 0.00000 0.00004 0.00006 0.00005 -0.00009 -0.00004 0.00000 0.00004 0.00006 0.00005 -0.00004 0.00010 0.00000 -0.00004 0.00010 0.00000 -0.00030 -0.00025 -0.00026 -0.00033 -0.00028 -0.00029 0.00015 0.00020 0.00016 0.00021 0.00025 0.00021 -0.00041 -0.00036 -0.00043 -0.00052 -0.00046 -0.00053 -0.00052 -0.00046 -0.00053 0.00027 0.00034 0.00034 0.00041 0.00047 0.00048 0.00042 0.00049 0.00050 -0.00007 -0.00008 -0.00008 -0.00009 -0.00015 -0.00016 -0.00016 0.00006 -0.00006 0.00000 -0.00043 -0.00037 0.00069 0.00010 0.00013 0.00007 0.00012 0.00010 0.00007 0.00019 0.00009 0.00004 0.00006 0.00003 0.00006 0.00007 -0.00025 0.00004 0.00037 -0.00002 0.00024 0.00002 0.00046 -0.00036 -0.00033 0.00005 -0.00005 0.00009 -0.00014 -0.00007 0.00012 0.00000 0.00002 0.00008 -0.00012 0.00007 -0.00007 0.00011 0.00045 -0.00056 -0.00008 0.00002 0.00018 -0.00011 -0.00001 -0.00001 0.00002 -0.00002 0.00018 -0.00011 -0.00002 -0.00006 0.00064 -0.00007 0.00016 0.00028 -0.00044 -0.00021 -0.00055 -0.00037 -0.00050 -0.00033 -0.00015 -0.00028 0.00000 0.00014 0.00012 -0.00008 0.00007 0.00004 -0.00118 -0.00135 -0.00117 -0.00061 -0.00078 -0.00060 -0.00094 -0.00111 -0.00094 0.00061 0.00047 0.00045 0.00021 0.00007 0.00005 0.00056 0.00043 0.00041 -0.00052 0.00036 -0.00081 0.00007 -0.00060 0.00028 -0.00009 0.00014 0.00004 0.00011 -0.00048 -0.00041 0.00041 0.00006 0.00006 0.00004 0.00004 0.00006 0.00004 0.00021 0.00005 0.00003 0.00003 0.00001 0.00001 0.00004 -0.00031 0.00003 0.00043 -0.00009 0.00023 0.00013 0.00039 -0.00036 -0.00030 -0.00004 -0.00011 0.00007 -0.00001 -0.00001 0.00011 -0.00006 -0.00006 0.00006 0.00000 0.00006 -0.00001 0.00018 0.00029 -0.00047 -0.00013 -0.00006 0.00018 -0.00007 0.00005 0.00005 -0.00007 -0.00005 0.00018 -0.00007 0.00004 -0.00001 0.00060 0.00003 0.00016 0.00024 -0.00033 -0.00020 -0.00085 -0.00062 -0.00076 -0.00066 -0.00043 -0.00057 0.00016 0.00034 0.00028 0.00013 0.00031 0.00025 -0.00159 -0.00171 -0.00160 -0.00112 -0.00124 -0.00113 -0.00146 -0.00158 -0.00147 0.00088 0.00081 0.00080 0.00061 0.00054 0.00053 0.00099 0.00091 0.00091 -0.00059 0.00027 -0.00089 -0.00002 -0.00075 0.00012 2.36795 2.81037 2.80269 2.80273 2.94841 2.94772 2.92738 2.08614 2.08447 2.08698 2.08455 2.08600 2.08689 2.12945 2.08357 2.10291 2.08887 2.10297 2.08377 2.08890 2.02606 2.02616 1.94196 1.93022 1.93143 2.00881 1.87436 1.85587 1.85642 1.89416 1.96650 1.92800 1.89679 1.89574 1.88132 1.96762 1.89475 1.92696 1.89668 1.88072 1.89576 2.20082 2.10068 1.98168 1.93324 1.98632 1.88751 1.89894 1.86746 1.88612 1.98643 1.93413 1.88722 1.89848 1.88623 1.86703 -0.93777 -3.01263 1.16557 3.01398 0.93913 -1.16586 0.97582 -1.17022 3.01706 -2.93854 1.19860 -0.89731 1.17236 -0.97385 -3.01490 -1.19642 2.94056 0.89951 -0.91998 1.18141 -2.99653 1.18916 -2.99264 -0.88739 -3.11229 -1.01090 1.09434 -1.18803 0.91434 2.99066 2.98678 -1.19405 0.88228 1.00541 3.10777 -1.09909 -0.00210 3.13933 2.14151 -1.00025 -2.14766 0.99377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000032 0.003180 0.000749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.381401e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 6 3 7 8 4 5 6 9 10 11 12 13 14 15 16 17 18 19 20 21 1.2531 1.4871 1.4831 1.4831 1.5605 1.5601 1.5489 1.1039 1.103 1.1044 1.1031 1.1038 1.1043 1.1267 1.1026 1.1128 1.1054 1.1128 1.1027 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 7 2 2 2 4 4 5 3 3 3 9 9 10 3 3 3 12 12 13 1 1 3 2 2 2 16 16 17 2 2 2 19 19 20 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 4 5 6 5 6 6 9 10 11 10 11 11 12 13 14 13 14 14 3 15 15 16 17 18 17 18 18 19 20 21 20 21 21 116.1025 116.0886 111.2414 110.5989 110.6496 115.0884 107.3705 106.3542 106.3823 108.5297 112.6788 110.4624 108.6789 108.6187 107.7856 112.7397 108.5646 110.4033 108.6718 107.7537 108.6195 126.0873 120.3438 113.5689 110.7736 113.8115 108.1361 108.805 106.9946 108.0637 113.8183 110.8203 108.1198 108.779 108.071 106.9736 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 4 4 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 4 5 6 4 5 6 16 17 18 16 17 18 19 20 21 19 20 21 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 1 15 1 15 1 -53.765 -172.6128 66.7732 172.6748 53.827 -66.787 55.9591 -67.0134 172.9081 -168.3283 68.6992 -51.3793 67.1624 -55.8169 -172.757 -68.5569 168.4639 51.5238 -52.6196 67.7873 -171.5972 68.1985 -171.3946 -50.7791 -178.2371 -57.8301 62.7853 -68.1193 52.3413 171.3064 171.0946 -68.4448 50.5203 57.5491 178.0098 -63.0252 -0.0863 179.8547 122.7502 -57.3088 -123.0089 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.0703 AuxInfo=1/0/N:4,5,7,8,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,8.1/rA:21O1NCCCC3CCHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s3;s2;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.893632 0.000000 2.443848 1.498831 0.000000 3.442356 2.480983 1.540496 0.000000 3.442909 2.480996 1.540489 2.514158 0.000000 1.209730 2.580581 1.553006 2.478521 2.478676 0.000000 3.034402 1.496362 2.491640 2.931242 3.836412 3.091988 0.000000 3.035146 1.496360 2.491571 3.836359 2.931052 3.092145 2.436692 0.000000 4.356079 2.639130 2.177784 1.100123 2.848290 3.450539 3.126722 4.057717 0.000000 3.399628 2.848644 2.205186 1.095453 3.483016 2.694876 2.714380 4.238156 1.765374 0.000000 3.905416 3.438395 2.197773 1.094138 2.685943 2.788575 3.989865 4.663660 1.766403 1.770368 0.000000 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3.457423 2.203319 2.672435 1.104312 2.749144 4.694682 4.034673 3.062505 3.678824 2.358612 1.783018 1.793414 0.000000 2.065539 3.546706 2.250394 2.754269 2.751516 1.126749 4.196517 4.194805 3.783894 3.066218 2.543267 3.058774 3.782796 2.542132 0.000000 3.773801 2.138955 2.774498 2.597037 4.170456 3.537222 1.102554 3.402906 2.664890 2.141085 3.661725 4.817234 4.265905 4.836284 4.384877 0.000000 2.614143 2.184146 2.906682 3.459509 4.352520 2.986502 1.112792 2.832697 3.935393 3.054970 4.399771 4.640848 4.769442 5.089844 4.018598 1.801366 0.000000 4.084719 2.107607 3.439287 3.931952 4.603017 4.182463 1.105369 2.606230 3.911910 3.759768 5.020820 4.916981 4.610617 5.529471 5.239718 1.774792 1.795260 0.000000 2.616640 2.184249 2.907673 4.352937 3.462710 2.987733 2.831661 1.112836 4.770591 4.637969 5.091383 3.062318 3.935296 4.404604 4.018209 3.869685 2.770741 3.085528 0.000000 3.774030 2.139621 2.774000 4.170993 2.598060 3.535828 3.403595 1.102681 4.266888 4.814735 4.838985 2.146562 2.663245 3.663595 4.380748 4.234551 3.870464 3.576567 1.801211 0.000000 4.086879 2.107391 3.438879 4.602241 3.931939 4.182938 2.607063 1.105379 4.610741 4.912328 5.530112 3.765136 3.908214 5.020975 5.238807 3.575844 3.088786 2.276416 1.795386 1.774662 0.000000 2.1081784 1.8390709 1.6639110 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= 105 105 106 106 106 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 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= 2775 NPrTT= 13737 LenC2= 2740 LenP2D= 10127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.80D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.665687198863 -365.740625184506 -0.074937985643 -365.821349400917 -0.080724216411 -365.401602043299 0.419747357618 -365.832905783072 -0.431303739773 -365.877084881308 -0.044179098236 -365.877326017621 -0.000241136312 -365.877350401209 -0.000024383588 -365.877352343904 -0.000001942695 -365.877470949541 -0.000118605637 -365.877471323093 -0.000000373552 -365.877471211812 0.000000111281 -365.877471362965 -0.000000151153 -365.877471366148 -0.000000003183 -365.877471366350 -0.000000000202 -365.877471366360 -0.000000000009 -365.877471366363 -0.000000000003 -365.877471366 17 3.643460589286e+02 -1.682493628259e+03 5.372565429895e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17104092. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.32021907e-01 6.33944363e-01 -3.45570047e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010062237 -0.056474738 0.036499148 0.003793480 -0.011441319 0.010730668 -0.000878514 0.002485456 -0.002555874 -0.003570796 0.006423142 -0.000308817 0.000103928 0.001303108 -0.007168571 -0.002922495 0.043457914 -0.033810246 -0.004562170 0.004872673 -0.004270015 -0.003536767 0.003482022 -0.006210839 -0.001992949 -0.000669713 -0.003586785 -0.000486897 0.000133042 0.005556842 0.006942465 0.001877187 0.000500753 0.003018483 -0.004611960 -0.000905035 -0.003732730 0.001769453 -0.000340462 0.005803845 0.003363821 0.002550575 0.012814066 0.008611074 0.000515702 -0.001018160 0.001598204 0.000890782 0.001723929 -0.002673963 0.002735777 -0.001192294 -0.000999461 -0.001996983 0.001676912 -0.002561602 0.002956653 0.000522771 -0.000635043 -0.002037271 -0.002443868 0.000690701 0.000253998 0.056474738 0.011729062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -365.883572994759 -365.883667161835 -0.000094167076 -365.883663144851 0.000004016984 -365.883668544815 -0.000005399964 -365.883718458913 -0.000049914098 -365.883718625253 -0.000000166340 -365.883718722081 -0.000000096829 -365.883718851789 -0.000000129708 -365.883718889141 -0.000000037352 -365.883718889503 -0.000000000362 -365.883718889567 -0.000000000064 -365.883718889562 0.000000000004 -365.883718890 12 3.640132769620e+02 -1.672777890882e+03 5.326083974301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17103056. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 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 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 -18.769361 -13.987551 -9.985019 -9.952889 -9.902155 -9.902119 -9.897608 -9.897593 -0.960800 -0.832963 -0.721882 -0.643315 -0.613476 -0.587333 -0.565190 -0.480746 -0.431231 -0.426260 -0.409766 -0.382551 -0.376938 -0.372468 -0.355367 -0.343232 -0.338235 -0.327784 -0.327611 -0.316734 -0.310972 -0.294249 -0.214584 -0.151752 -0.076445 0.075940 0.089175 0.096804 0.106610 0.113366 0.122791 0.127381 0.136470 0.145774 0.147741 0.167134 0.170610 0.178880 0.184109 0.199435 0.210642 0.218523 0.221962 0.239072 0.247266 0.257252 0.282293 0.300813 0.311106 0.317451 0.334435 0.344332 0.352323 0.378574 0.382291 0.401567 0.404455 0.428970 0.445686 0.451358 0.522597 0.532669 0.569037 0.630080 0.643721 0.727006 0.748588 0.796821 0.826813 0.849616 0.892477 0.926673 0.941914 0.967529 0.997913 1.048438 1.069043 1.081807 1.083790 1.112884 1.156835 1.157143 1.165396 1.166288 1.222679 1.263340 1.284501 1.300267 1.465530 1.656704 22.435108 22.537417 22.596477 22.609906 22.628997 22.639042 31.531907 41.515263 29.117183 22.050352 15.955401 15.960541 15.957436 15.957762 15.955609 15.956646 2.673923 1.745722 1.470524 1.321485 1.454691 1.484447 1.533223 1.445517 1.205773 1.146627 1.188584 1.846059 1.076135 1.228705 1.115342 1.159233 1.149387 1.185647 1.408463 1.445281 1.426888 1.441923 2.162456 1.779674 2.033993 1.281519 1.169776 1.181649 1.253626 1.477704 1.277098 0.953916 1.026141 1.315539 1.324625 0.902509 1.245019 1.136140 1.132713 0.892130 1.188864 1.232043 1.312988 1.479584 1.652159 1.400349 1.645484 1.185374 1.740457 2.109156 1.717279 1.184265 2.250927 1.660699 1.864952 2.822853 1.220968 2.218202 2.572053 1.915766 2.404435 2.668010 1.832359 2.281914 2.140305 2.446875 2.673731 2.643775 2.327376 2.818779 2.937177 2.849367 3.202369 3.039455 3.087191 2.627781 2.647976 2.673468 2.591142 2.584331 2.620947 2.663309 2.615583 2.588304 2.871540 3.073040 2.602146 2.634911 4.032333 5.047247 57.405980 57.389290 57.399680 57.396847 57.400101 57.382219 80.071176 105.845955 3.640132769620D+02 PT642.100S 2017-12-21T05:45:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C H H H H H H H H H H H H H -0.164309 -0.117441 0.297902 -0.769119 -0.769271 -0.109281 -0.657713 -0.657801 0.254081 0.231881 0.216858 0.231920 0.254090 0.216859 0.166974 0.231159 0.241257 0.214727 0.241212 0.231267 0.214751 0.00000 -9.90212 -9.89761 -9.89759 -0.96080 -0.83296 -0.72188 -0.64332 -0.61348 -0.58733 -0.56519 -0.48075 -0.43123 -0.42626 -0.40977 -0.38255 -0.37694 -0.37247 -0.35537 -0.34323 -0.33824 -0.32778 -0.32761 -0.31673 -0.31097 -0.29425 -0.21458 -0.15175 -0.07645 0.07594 0.08918 0.09680 0.10661 0.11337 0.12279 0.12738 0.13647 0.14577 0.14774 0.16713 0.17061 0.17888 0.18411 0.19943 0.21064 0.21852 0.22196 0.23907 0.24727 0.25725 0.28229 0.30081 0.31111 0.31745 0.33444 0.34433 0.35232 0.37857 0.38229 0.40157 0.40446 0.42897 0.44569 0.45136 0.52260 0.53267 0.56904 0.63008 0.64372 0.72701 0.74859 0.79682 0.82681 0.84962 0.89248 0.92667 0.94191 0.96753 0.99791 1.04844 1.06904 1.08181 1.08379 1.11288 1.15683 1.15714 1.16540 1.16629 1.22268 1.26334 1.28450 1.30027 1.46553 1.65670 22.43511 22.53742 22.59648 22.60991 22.62900 22.63904 31.53191 41.51526 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 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 -18.76936 -13.98755 -9.98502 -9.95289 -9.90216 -9.90212 -9.89761 -9.89759 -0.96080 -0.83296 -0.72188 -0.64332 -0.61348 -0.58733 -0.56519 -0.48075 -0.43123 -0.42626 -0.40977 -0.38255 -0.37694 -0.37247 -0.35537 -0.34323 -0.33824 -0.32778 -0.32761 -0.31673 -0.31097 -0.29425 -0.21458 -0.15175 -0.07645 0.07594 0.08918 0.09680 0.10661 0.11337 0.12279 0.12738 0.13647 0.14577 0.14774 0.16713 0.17061 0.17888 0.18411 0.19943 0.21064 0.21852 0.22196 0.23907 0.24727 0.25725 0.28229 0.30081 0.31111 0.31745 0.33444 0.34433 0.35232 0.37857 0.38229 0.40157 0.40446 0.42897 0.44569 0.45136 0.52260 0.53267 0.56904 0.63008 0.64372 0.72701 0.74859 0.79682 0.82681 0.84962 0.89248 0.92667 0.94191 0.96753 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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 H 1S 2S 10 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|10 H 1S|2S|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 1.13256 0.85913 0.97998 0.86147 1.28185 1.03226 1.04562 0.42205 0.24775 0.32777 1.15935 0.83102 0.82458 0.74411 0.95885 1.00476 1.05390 0.15406 0.17045 0.22414 1.17445 0.81400 0.73753 0.47355 0.80949 0.85848 0.86797 -0.00785 -0.01472 0.00755 1.17425 0.81427 0.72410 0.71520 0.92596 0.85041 0.92869 0.23427 0.13893 0.23037 1.17425 0.81427 0.72411 0.71515 0.91396 0.92758 0.86373 0.21848 0.23340 0.15194 1.17475 0.81382 0.80048 0.48478 0.90199 0.79458 0.74479 0.16188 0.08117 0.12736 1.17427 0.81434 0.73136 0.70648 0.87629 0.94887 0.85471 0.16716 0.21600 0.14914 1.17427 0.81434 0.73132 0.70653 0.94712 0.81650 0.91618 0.22589 0.11722 0.18950 0.50657 0.24588 0.51193 0.25765 0.51030 0.27822 0.51190 0.25777 0.50659 0.24569 0.51034 0.27810 0.50967 0.33803 0.51665 0.25545 0.50903 0.25880 0.51334 0.27621 0.50904 0.25895 0.51658 0.25540 0.51334 0.27608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C H H H H H H H H H H H H H -0.190435 -0.125210 0.279549 -0.736446 -0.736872 -0.085601 -0.638622 -0.638863 0.247552 0.230421 0.211480 0.230328 0.247727 0.211566 0.152298 0.227907 0.232166 0.210448 0.232013 0.228019 0.210575 0.00000 6.60536279e-02 7.45201513e-01 -5.18610673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1679 1.8941 -1.3182 2.3138 -49.0890 -51.2901 -53.5342 3.7204 -3.3242 4.7568 2.2154 0.0143 -2.2297 3.7204 -3.3242 4.7568 17.3203 1.5925 -20.5245 2.1512 0.0724 -3.1539 2.1688 5.3263 -10.4825 2.8913 -467.7919 -458.1205 -391.1479 -27.3174 2.7974 -39.3201 8.9139 -3.2142 16.4011 -151.9310 -152.1718 -144.9405 9.8723 -2.3632 -9.1352 0 -365.8837189 4.91E-9 5.113E-5 1.6470941,0.0106554,-1.6577495,2.7660186,-2.4714808,3.5365411 C01 [X(C6H13N1O1)] 0.0660536 0.7452015 -0.5186107 @ 0.000002570 0.000039461 0.000003866 -0.000025815 -0.000064432 0.000037605 -0.000074110 0.000220511 -0.000153725 0.000013237 -0.000125395 0.000011205 -0.000004493 -0.000037877 0.000108621 0.000042440 -0.000168371 0.000028746 0.000009735 0.000048775 -0.000011111 0.000007557 0.000015467 -0.000050685 -0.000011278 0.000004075 -0.000011823 -0.000025215 -0.000020015 0.000016444 0.000003827 0.000002517 0.000003551 -0.000005558 -0.000005727 -0.000001868 -0.000020427 0.000018148 -0.000002746 0.000002791 0.000011421 0.000002702 0.000038793 0.000085390 -0.000004188 0.000015025 0.000016300 0.000014272 0.000013128 -0.000011996 0.000011433 -0.000006390 -0.000004840 0.000009887 0.000015591 -0.000005527 0.000001035 0.000007633 -0.000003058 -0.000001286 0.000000959 -0.000014824 -0.000011934 102.0703 AuxInfo=1/0/N:4,5,7,8,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,8.1/rA:21O1NCCCC3CCHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s3;s2;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000231652 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:4,5,7,8,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,8.1/rA:21O1NCCCC3CCHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s3;s2;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4766.inp" -scrdir="/scratch/" chk=000231652-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 000231652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000441 0.000117 0.032205 0.011519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.233812e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 410.2724707202 106 244 106 32 32 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 0 102.0703 AuxInfo=1/0/N:4,5,7,8,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,8.1/rA:21O1NCCCC3CCHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s3;s2;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.936628 0.000000 2.501168 1.487111 0.000000 3.513022 2.505894 1.560484 0.000000 3.514792 2.506329 1.560085 2.514479 0.000000 1.253114 2.562010 1.548890 2.489039 2.489176 0.000000 3.194087 1.483097 2.520286 2.972619 3.872509 3.176126 0.000000 3.195278 1.483083 2.520083 3.872272 2.973762 3.176003 2.448040 0.000000 4.437286 2.681602 2.179133 1.103910 2.793801 3.453196 3.170279 4.057952 0.000000 3.493082 2.863096 2.231385 1.103023 3.501331 2.738531 2.759575 4.285703 1.793100 0.000000 3.912233 3.457999 2.204466 1.104364 2.675549 2.747747 4.033020 4.695927 1.793514 1.783384 0.000000 3.495528 2.867211 2.231824 3.501542 1.103073 2.737401 4.289433 2.765528 3.837821 4.391904 3.680136 0.000000 4.438023 2.680670 2.179180 2.796409 1.103829 3.453408 4.057360 3.168400 2.622448 3.838775 3.069972 1.792996 0.000000 3.915511 3.457424 2.203319 2.672435 1.104312 2.749145 4.694682 4.034673 3.062505 3.678824 2.358612 1.783019 1.793414 0.000000 2.065540 3.546706 2.250394 2.754269 2.751516 1.126749 4.196517 4.194805 3.783895 3.066219 2.543267 3.058774 3.782797 2.542132 0.000000 3.773801 2.138955 2.774498 2.597037 4.170456 3.537222 1.102555 3.402906 2.664890 2.141085 3.661725 4.817235 4.265906 4.836285 4.384878 0.000000 2.614143 2.184146 2.906682 3.459509 4.352520 2.986501 1.112792 2.832697 3.935393 3.054970 4.399771 4.640847 4.769442 5.089844 4.018598 1.801366 0.000000 4.084719 2.107607 3.439287 3.931952 4.603016 4.182463 1.105369 2.606230 3.911910 3.759767 5.020820 4.916981 4.610618 5.529471 5.239718 1.774792 1.795260 0.000000 2.616641 2.184249 2.907672 4.352938 3.462709 2.987733 2.831661 1.112835 4.770592 4.637969 5.091384 3.062317 3.935296 4.404605 4.018210 3.869685 2.770741 3.085528 0.000000 3.774030 2.139621 2.773999 4.170993 2.598060 3.535828 3.403594 1.102680 4.266888 4.814735 4.838985 2.146562 2.663246 3.663596 4.380748 4.234551 3.870464 3.576567 1.801211 0.000000 4.086880 2.107391 3.438879 4.602241 3.931938 4.182939 2.607063 1.105379 4.610741 4.912328 5.530113 3.765135 3.908214 5.020976 5.238807 3.575844 3.088786 2.276417 1.795387 1.774661 0.000000 C6H13NO 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 0 102.0703 AuxInfo=1/0/N:4,5,7,8,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,8.1/rA:21O1NCCCC3CCHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s3;s2;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1081779 1.8390711 1.6639109 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= 2775 NPrTT= 13737 LenC2= 2740 LenP2D= 10127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.80D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.674927608283 -365.745800732852 -0.070873124570 -365.807442199714 -0.061641466862 -365.424300834025 0.383141365689 -365.848664770519 -0.424363936494 -365.881501988912 -0.032837218393 -365.883697352953 -0.002195364041 -365.883745519379 -0.000048166426 -365.883751001851 -0.000005482472 -365.883657805033 0.000093196818 -365.883657807386 -0.000000002353 -365.883657890436 -0.000000083050 -365.883657941918 -0.000000051481 -365.883657950234 -0.000000008316 -365.883657950322 -0.000000000088 -365.883657950337 -0.000000000015 -365.883657950345 -0.000000000008 -365.883657950 17 3.640136529071e+02 -1.672778346710e+03 5.326085651323e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17103236. IVT= 53752 IEndB= 53752 NGot= 939524096 MDV= 923387389 LenX= 923387389 LenY= 923375712 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= 5671 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17104434. 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= 5671 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= 3.59D-15 1.52D-09 XBig12= 7.71D+01 2.95D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.59D-15 1.52D-09 XBig12= 2.45D+01 1.27D+00. 63 vectors produced by pass 2 Test12= 3.59D-15 1.52D-09 XBig12= 3.24D-02 2.34D-02. 63 vectors produced by pass 3 Test12= 3.59D-15 1.52D-09 XBig12= 7.79D-06 3.57D-04. 27 vectors produced by pass 4 Test12= 3.59D-15 1.52D-09 XBig12= 5.33D-10 3.46D-06. 2 vectors produced by pass 5 Test12= 3.59D-15 1.52D-09 XBig12= 1.89D-14 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 281 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.003 2.646 70.366 -0.005 -0.002 69.377 129.623 12.496 122.720 -0.030 -0.052 104.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT508.200S 2017-12-21T05:47:31.000+01:00 -18.76935 -13.98752 -9.98502 -9.95289 -9.90214 -9.90211 -9.89761 -9.89759 -0.96080 -0.83295 -0.72188 -0.64331 -0.61348 -0.58733 -0.56519 -0.48074 -0.43123 -0.42625 -0.40975 -0.38255 -0.37694 -0.37247 -0.35537 -0.34323 -0.33824 -0.32778 -0.32761 -0.31673 -0.31096 -0.29425 -0.21458 -0.15174 -0.07645 0.07597 0.08918 0.09681 0.10663 0.11337 0.12279 0.12740 0.13648 0.14578 0.14774 0.16715 0.17062 0.17889 0.18411 0.19944 0.21067 0.21853 0.22198 0.23909 0.24727 0.25729 0.28232 0.30081 0.31113 0.31746 0.33444 0.34434 0.35235 0.37858 0.38230 0.40158 0.40448 0.42899 0.44569 0.45138 0.52266 0.53271 0.56917 0.63009 0.64378 0.72704 0.74858 0.79684 0.82687 0.84965 0.89247 0.92669 0.94191 0.96753 0.99790 1.04844 1.06905 1.08182 1.08379 1.11288 1.15683 1.15715 1.16540 1.16629 1.22265 1.26333 1.28449 1.30026 1.46558 1.65672 22.43511 22.53742 22.59648 22.60991 22.62900 22.63904 31.53193 41.51527 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 O N C C C C C C H H H H H H H H H H H H H -0.190488 -0.125260 0.279684 -0.736484 -0.736866 -0.085584 -0.638551 -0.638658 0.247553 0.230403 0.211490 0.230311 0.247727 0.211580 0.152320 0.227860 0.232132 0.210429 0.231944 0.227930 0.210527 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.190488 -0.125260 0.279684 -0.047038 -0.047249 0.066736 0.031871 0.031743 0.00000 -5.59641760e-01 -7.17947006e-01 1.46998196e-03 8.10026052e+01 2.64622267e+00 7.03661221e+01 -5.12926616e-03 -2.27571194e-03 6.93774182e+01 -30.6615 -15.0205 -12.9069 -0.0008 -0.0008 0.0004 59.8496 99.6979 160.1946 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 59.7811 99.6887 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