Gaussian 09 GINC-KIMIK2035 CBGUSER 000073715 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 132.07639999999998 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;s3;;;s1s3s5;s2s4s6;s5;s6;s5;s5;s6;s6;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17622.inp" -scrdir="/scratch/" chk=000073715.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 000073715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 5 5 5 5 6 6 6 6 9 9 9 10 10 10 7 8 4 7 15 8 16 7 9 11 12 8 10 13 14 17 18 19 20 21 22 1.2284 1.2282 1.3718 1.3834 1.0149 1.3833 1.015 1.5169 1.5179 1.096 1.0959 1.5168 1.5178 1.0959 1.096 1.095 1.0949 1.0944 1.0951 1.0944 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 A35 A36 4 4 7 3 3 8 7 7 7 9 9 11 8 8 8 10 10 13 1 1 3 2 2 4 5 5 5 17 17 18 6 6 6 20 20 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 15 15 8 16 16 9 11 12 11 12 12 10 13 14 13 14 14 3 5 5 4 6 6 17 18 19 18 19 19 20 21 22 21 22 22 119.0439 117.3056 123.641 119.0441 117.304 123.6423 112.5897 108.4337 108.5278 109.6157 109.5537 108.006 112.5918 108.4327 108.5203 109.6177 109.5537 108.0105 125.3068 123.2577 111.4354 125.2992 123.2584 111.4424 111.0526 111.0333 110.3895 107.8334 108.2035 108.2161 111.0409 110.3898 111.0488 108.2155 107.8326 108.2005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 4 4 15 15 3 3 16 16 9 9 11 11 12 12 7 7 7 11 11 11 12 12 12 10 10 13 13 14 14 8 8 8 13 13 13 14 14 14 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 16 8 16 1 5 1 5 2 6 2 6 1 3 1 3 1 3 17 18 19 17 18 19 17 18 19 2 4 2 4 2 4 20 21 22 20 21 22 20 21 22 150.0018 -31.0821 -31.0757 147.8404 -0.0025 -179.9036 -178.8525 1.2464 -0.0029 -179.9111 -178.8459 1.2458 -1.3785 178.5249 120.0843 -60.0123 -122.8283 57.0752 60.1101 -59.8628 -179.8779 -60.6777 179.3494 59.3342 -179.0258 61.0013 -59.0139 -1.372 178.5385 120.094 -59.9955 -122.8178 57.0927 -59.8624 -179.882 60.1121 179.3482 59.3286 -60.6773 60.9935 -59.0261 -179.032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3296 LenP2D= 11383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.75D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00357 0.00530 0.00543 0.00690 0.00921 0.01793 0.01853 0.02742 0.03609 0.03845 0.04153 0.04425 0.05464 0.05549 0.05612 0.05658 0.05722 0.05769 0.08748 0.09250 0.10907 0.12814 0.12848 0.15390 0.15999 0.16000 0.16001 0.16001 0.16016 0.16156 0.21188 0.21998 0.22021 0.22554 0.24990 0.25009 0.25118 0.26805 0.30370 0.30582 0.30687 0.33637 0.34131 0.34139 0.34154 0.34203 0.34238 0.34241 0.34292 0.34313 0.34397 0.35235 0.44763 0.45150 0.47470 0.48494 0.53392 0.66151 0.91799 RFO step: Lambda=-8.77425211D-08. 1 2 3 0.00125228 0.00000104 0.00000000 0.00000288 0.00000273 0.00000273 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.41055 2.41058 2.65067 2.60870 1.93806 2.60870 1.93805 2.87914 2.92226 2.09288 2.09106 2.87906 2.92235 2.09284 2.09106 2.08415 2.08704 2.08644 2.08704 2.08645 2.08416 2.07095 1.97593 2.23629 2.07092 1.97595 2.23629 1.94672 1.87409 1.93183 1.90545 1.93463 1.86822 1.94664 1.87404 1.93195 1.90541 1.93459 1.86833 2.09104 2.17097 2.02114 2.09106 2.17090 2.02120 1.91825 1.94133 1.92918 1.88570 1.89843 1.88980 1.94135 1.92913 1.91826 1.88979 1.88575 1.89840 -3.12718 0.00841 0.00843 -3.13917 -0.01459 3.11787 3.13399 -0.01674 -0.01477 3.11846 3.13384 -0.01612 -0.84020 2.31100 1.24671 -1.88528 -3.00294 0.14826 0.93062 -1.15695 3.02631 -1.13764 3.05798 0.95806 3.09178 1.00421 -1.09572 -0.84224 2.30815 1.24454 -1.88826 -3.00495 0.14544 -1.15651 3.02677 0.93114 3.05855 0.95865 -1.13698 1.00470 -1.09520 3.09236 0.00008 0.00007 -0.00009 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00015 0.00015 0.00004 0.00010 0.00006 0.00010 0.00007 -0.00003 0.00006 0.00004 -0.00002 -0.00004 0.00006 0.00004 -0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00003 0.00003 -0.00010 0.00003 0.00003 -0.00010 -0.00003 -0.00006 0.00000 -0.00002 0.00009 0.00002 -0.00006 -0.00007 0.00004 -0.00002 0.00010 0.00001 0.00000 -0.00006 0.00005 0.00002 -0.00005 0.00004 -0.00015 -0.00003 0.00007 0.00003 0.00007 0.00002 -0.00003 0.00005 -0.00014 0.00002 0.00003 0.00008 0.00152 0.00007 0.00006 -0.00140 -0.00076 -0.00057 0.00095 0.00113 -0.00067 -0.00055 0.00102 0.00115 -0.00081 -0.00100 -0.00090 -0.00109 -0.00091 -0.00110 -0.00061 -0.00053 -0.00057 -0.00049 -0.00041 -0.00046 -0.00056 -0.00048 -0.00052 -0.00103 -0.00116 -0.00113 -0.00126 -0.00113 -0.00127 -0.00052 -0.00056 -0.00060 -0.00039 -0.00043 -0.00047 -0.00045 -0.00049 -0.00053 -0.00002 -0.00004 -0.00022 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00005 -0.00001 -0.00005 -0.00003 0.00009 0.00025 -0.00033 0.00011 0.00023 -0.00034 0.00007 -0.00016 0.00017 -0.00009 0.00007 -0.00007 0.00011 -0.00011 0.00012 -0.00010 0.00007 -0.00011 0.00000 -0.00005 0.00005 -0.00004 -0.00004 0.00007 -0.00009 0.00000 0.00001 -0.00001 0.00009 0.00001 -0.00002 0.00005 -0.00010 0.00000 -0.00002 0.00010 -0.00050 -0.00006 -0.00004 0.00039 0.00025 0.00025 -0.00029 -0.00029 0.00032 -0.00004 -0.00019 -0.00055 -0.00050 -0.00051 -0.00068 -0.00068 -0.00077 -0.00077 -0.00046 -0.00039 -0.00040 -0.00024 -0.00017 -0.00018 -0.00014 -0.00007 -0.00008 -0.00022 0.00016 -0.00034 0.00004 -0.00047 -0.00009 -0.00045 -0.00047 -0.00056 -0.00031 -0.00033 -0.00042 -0.00017 -0.00019 -0.00028 0.00013 0.00011 -0.00018 0.00011 0.00006 0.00011 0.00006 -0.00005 0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00008 0.00001 -0.00008 -0.00001 0.00013 0.00029 -0.00042 0.00015 0.00028 -0.00043 0.00004 -0.00022 0.00018 -0.00012 0.00016 -0.00005 0.00004 -0.00018 0.00015 -0.00011 0.00017 -0.00009 0.00000 -0.00010 0.00010 -0.00002 -0.00009 0.00011 -0.00024 -0.00003 0.00007 0.00002 0.00016 0.00002 -0.00005 0.00010 -0.00025 0.00002 0.00001 0.00018 0.00102 0.00000 0.00001 -0.00100 -0.00051 -0.00032 0.00066 0.00085 -0.00035 -0.00059 0.00083 0.00059 -0.00131 -0.00151 -0.00158 -0.00177 -0.00168 -0.00187 -0.00107 -0.00091 -0.00097 -0.00074 -0.00058 -0.00064 -0.00070 -0.00054 -0.00060 -0.00124 -0.00099 -0.00147 -0.00122 -0.00161 -0.00136 -0.00097 -0.00103 -0.00116 -0.00070 -0.00076 -0.00089 -0.00062 -0.00068 -0.00081 2.41068 2.41069 2.65049 2.60882 1.93811 2.60881 1.93811 2.87910 2.92230 2.09290 2.09105 2.87905 2.92238 2.09287 2.09104 2.08414 2.08705 2.08636 2.08705 2.08637 2.08414 2.07108 1.97621 2.23587 2.07107 1.97622 2.23587 1.94675 1.87387 1.93201 1.90533 1.93479 1.86817 1.94669 1.87386 1.93210 1.90529 1.93476 1.86823 2.09104 2.17086 2.02124 2.09104 2.17081 2.02130 1.91802 1.94129 1.92925 1.88572 1.89859 1.88982 1.94129 1.92924 1.91802 1.88981 1.88576 1.89857 -3.12616 0.00841 0.00844 -3.14017 -0.01510 3.11754 3.13465 -0.01589 -0.01512 3.11787 3.13467 -0.01553 -0.84151 2.30949 1.24513 -1.88705 -3.00461 0.14639 0.92955 -1.15786 3.02534 -1.13837 3.05740 0.95741 3.09108 1.00367 -1.09632 -0.84349 2.30715 1.24307 -1.88948 -3.00656 0.14409 -1.15748 3.02574 0.92999 3.05785 0.95789 -1.13787 1.00408 -1.09588 3.09155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000021 0.004901 0.001252 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.639246e-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 2 3 3 3 4 4 5 5 5 5 6 6 6 6 9 9 9 10 10 10 7 8 4 7 15 8 16 7 9 11 12 8 10 13 14 17 18 19 20 21 22 1.2756 1.2756 1.4027 1.3805 1.0256 1.3805 1.0256 1.5236 1.5464 1.1075 1.1065 1.5235 1.5464 1.1075 1.1065 1.1029 1.1044 1.1041 1.1044 1.1041 1.1029 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 7 3 3 8 7 7 7 9 9 11 8 8 8 10 10 13 1 1 3 2 2 4 5 5 5 17 17 18 6 6 6 20 20 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 15 15 8 16 16 9 11 12 11 12 12 10 13 14 13 14 14 3 5 5 4 6 6 17 18 19 18 19 19 20 21 22 21 22 22 118.6569 113.2123 128.1297 118.6552 113.2135 128.1303 111.5387 107.3776 110.686 109.1742 110.8463 107.0411 111.5344 107.3747 110.6923 109.1717 110.8438 107.0473 119.8076 124.3873 115.8028 119.8086 124.3834 115.8061 109.9079 111.2298 110.5337 108.0425 108.7721 108.2775 111.2309 110.5311 109.9084 108.2772 108.0457 108.77 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 4 4 15 15 3 3 16 16 9 9 11 11 12 12 7 7 7 11 11 11 12 12 12 10 10 13 13 14 14 8 8 8 13 13 13 14 14 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 8 16 8 16 1 5 1 5 2 6 2 6 1 3 1 3 1 3 17 18 19 17 18 19 17 18 19 2 4 2 4 2 4 20 21 22 20 21 22 20 21 -179.1743 0.4817 0.483 -179.861 -0.8362 178.6406 179.5642 -0.959 -0.846 178.6746 179.556 -0.9235 -48.1399 132.4103 71.4313 -108.0185 -172.0557 8.4945 53.3206 -66.2882 173.3949 -65.1817 175.2095 54.8925 177.1458 57.5371 -62.7799 -48.257 132.2471 71.3068 -108.1891 -172.171 8.3331 -66.2633 173.421 53.3505 175.2421 54.9265 -65.144 57.5651 -62.7506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;s3;;;s1s3s5;s2s4s6;s5;s6;s5;s5;s6;s6;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.770390 0.000000 2.321007 2.766053 0.000000 2.766361 2.320703 1.371803 0.000000 2.419429 4.900714 2.397635 3.687587 0.000000 4.901043 2.419241 3.687546 2.397613 6.044373 0.000000 1.228381 4.055616 1.383418 2.374522 1.516902 4.731455 0.000000 4.055839 1.228213 2.374449 1.383331 4.731382 1.516843 3.581912 0.000000 2.798913 6.306659 3.744246 4.895247 1.517907 7.243783 2.524671 6.039866 0.000000 6.306954 2.798802 4.895105 3.744138 7.243663 1.517828 6.039871 2.524587 8.512138 0.000000 3.105496 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13246 0.85924 0.97235 0.83683 1.30170 1.06697 1.03637 0.45093 0.21542 0.37044 1.13246 0.85924 0.97234 0.83674 1.30174 1.06706 1.03640 0.45091 0.21533 0.37041 1.15909 0.83118 0.82680 0.69995 0.91757 0.99609 1.20901 0.08363 0.14121 0.45276 1.15909 0.83118 0.82680 0.69994 0.91760 0.99606 1.20902 0.08360 0.14124 0.45275 1.17419 0.81420 0.72589 0.62639 0.87676 0.90138 0.92999 0.09747 0.17751 0.19601 1.17419 0.81420 0.72590 0.62630 0.87678 0.90141 0.93003 0.09745 0.17751 0.19599 1.17448 0.81419 0.79285 0.19400 0.88236 0.88340 0.74613 0.04891 0.05839 0.15482 1.17448 0.81419 0.79286 0.19388 0.88243 0.88346 0.74619 0.04888 0.05841 0.15480 1.17420 0.81438 0.72657 0.67231 0.86983 0.92268 0.93507 0.14092 0.17566 0.23305 1.17420 0.81438 0.72656 0.67234 0.86985 0.92265 0.93503 0.14091 0.17563 0.23309 0.51442 0.25257 0.51396 0.24594 0.51447 0.25250 0.51395 0.24596 0.48685 0.16976 0.48680 0.16979 0.51227 0.25667 0.51212 0.25425 0.51498 0.27226 0.51208 0.25431 0.51498 0.27225 0.51225 0.25673 0.0007 -0.0003 -1.9981 1.9981 -58.6941 -64.9243 -59.5136 13.7670 0.0005 -0.0004 2.3498 -3.8803 1.5304 13.7670 0.0005 -0.0004 0.0033 0.0004 0.4674 0.0015 -0.0023 -4.6263 0.0019 -0.0001 -6.3530 3.1739 -2764.0974 -310.0573 -103.9356 31.8784 0.0012 6.0756 -0.0074 -0.0019 -0.0041 -547.1845 -479.8192 -63.8004 -0.0062 -0.0003 -9.8579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;s3;;;s1s3s5;s2s4s6;s5;s6;s5;s5;s6;s6;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803478 0.000000 2.298597 2.690132 0.000000 2.690143 2.298621 1.402672 0.000000 2.478662 4.961589 2.461292 3.761722 0.000000 4.961670 2.478592 3.761704 2.461297 6.200235 0.000000 1.275609 4.069610 1.380467 2.393821 1.523577 4.853303 0.000000 4.069616 1.275624 2.393797 1.380464 4.853260 1.523534 3.647495 0.000000 3.010350 6.157780 3.643198 4.811824 1.546394 7.241521 2.538222 5.973913 0.000000 6.156095 3.010953 4.810774 3.642147 7.240296 1.546439 5.972496 2.538159 8.170364 0.000000 2.854162 5.515121 3.082632 4.302193 1.107502 6.697490 2.134425 5.393266 2.177819 7.872174 0.000000 3.358728 4.595798 2.529482 3.930831 1.106542 6.235554 2.176418 4.773332 2.198554 7.145034 1.780246 0.000000 5.517100 2.853225 4.303204 3.083793 6.698690 1.107482 5.394814 2.134335 7.874321 2.177811 7.046725 6.720104 0.000000 4.595726 3.358834 3.930786 2.529413 6.235534 1.106540 4.773286 2.176459 7.146294 2.198560 6.718928 6.456878 1.780301 0.000000 3.266885 2.255065 1.025575 2.037956 2.735898 3.995080 2.169288 2.483484 3.993386 4.868895 3.355776 2.362786 4.471733 4.416335 0.000000 2.255121 3.266905 2.037967 1.025571 3.995158 2.735941 2.483541 2.169287 4.869555 3.991918 4.471333 4.416357 3.357557 2.362630 2.905629 0.000000 2.712679 6.674116 4.035039 5.006700 2.183841 7.413799 2.735844 6.289928 1.102886 8.423411 2.546234 3.106326 8.042164 7.157142 4.604599 4.835286 0.000000 3.345341 6.026652 3.723674 4.805296 2.201803 7.118886 2.858877 5.875623 1.104416 7.867948 3.104301 2.542119 7.870946 7.039937 4.011981 4.908062 1.786226 0.000000 4.030134 6.954015 4.532446 5.788230 2.192740 8.223396 3.493384 6.895106 1.104097 9.144514 2.489448 2.564619 8.814012 8.184873 4.729866 5.908363 1.794186 1.789862 0.000000 6.023121 3.346217 4.803072 3.721535 7.116259 2.201857 5.872612 2.858623 7.866707 1.104417 7.867554 7.037217 3.104320 2.542310 4.906626 4.009046 8.113506 7.434084 8.857693 0.000000 6.952551 4.030612 5.787386 4.531602 8.222369 2.192750 6.893921 3.493334 9.144510 1.104100 8.812178 8.183840 2.489615 2.564396 5.907855 4.728610 9.326353 8.858811 10.142712 1.789862 0.000000 6.672979 2.713512 5.006081 4.034433 7.413020 2.183890 6.289010 2.736008 8.423842 1.102888 8.040398 7.156328 2.545981 3.106352 4.834981 4.603668 8.805317 8.115139 9.326811 1.786265 1.794168 0.000000 3.6576659 0.5025044 0.4686550 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= 121 121 122 122 122 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3297 LenP2D= 11394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.64D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -494.817722424626 -494.605483736737 0.212238687890 -495.072111882382 -0.466628145645 -495.147756904211 -0.075645021829 -495.157259726222 -0.009502822011 -495.159171088772 -0.001911362550 -495.159318887690 -0.000147798918 -495.159323903189 -0.000005015499 -495.159245087957 0.000078815232 -495.159243399986 0.000001687971 -495.159245383830 -0.000001983845 -495.159245407288 -0.000000023458 -495.159245410939 -0.000000003651 -495.159245411511 -0.000000000572 -495.159245411529 -0.000000000019 -495.159245411532 -0.000000000003 -495.159245412 16 4.934661321001e+02 -2.218493083874e+03 6.991628402940e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31084072. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.82616469e-04 -1.19999280e-04 -7.86130897e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006415568 0.052926638 0.008763822 -0.006374660 -0.053196982 0.008829855 -0.018201448 0.008183047 -0.000769575 0.018127165 -0.008029415 -0.000815789 -0.002591244 -0.002694913 -0.001159849 0.002554992 0.002724629 -0.001078347 -0.008161154 -0.053187863 -0.006590276 0.008168894 0.053343835 -0.006637416 -0.005049670 0.002515695 0.001223863 0.005100061 -0.002588814 0.001254904 -0.000446116 -0.005643968 -0.006231975 0.001901414 -0.007480779 0.002699088 0.000452556 0.005679438 -0.006294856 -0.001891743 0.007481462 0.002688643 0.002438509 -0.005693700 0.000191514 -0.002432745 0.005610626 0.000212571 -0.001294533 0.004681159 -0.002247584 -0.000122440 0.002977718 0.004360260 -0.005107957 -0.004678140 -0.000238417 0.000118491 -0.002950703 0.004292742 0.005107317 0.004675607 -0.000234756 0.001288744 -0.004654577 -0.002218422 0.053343835 0.014149690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -495.175063289512 -495.175105409919 -0.000042120407 -495.175105111759 0.000000298160 -495.175156626941 -0.000051515181 -495.175156249878 0.000000377062 -495.175156764169 -0.000000514290 -495.175156765409 -0.000000001240 -495.175156765802 -0.000000000393 -495.175156765880 -0.000000000078 -495.175156765888 -0.000000000008 -495.175156765879 0.000000000009 -495.175156766 11 4.928503257646e+02 -2.207922350963e+03 6.942296839059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31084134. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -18.744545 -18.744535 -14.075223 -14.075183 -10.012821 -10.012814 -9.920473 -9.920468 -9.893561 -9.893535 -0.992645 -0.951705 -0.905842 -0.788711 -0.718747 -0.701514 -0.617089 -0.600533 -0.576723 -0.536510 -0.492779 -0.451949 -0.438495 -0.428209 -0.416242 -0.390376 -0.368358 -0.366880 -0.359928 -0.341318 -0.331862 -0.325567 -0.322430 -0.314023 -0.304977 -0.274552 -0.225991 -0.213875 -0.201204 -0.047698 -0.012640 0.045102 0.068316 0.092955 0.098541 0.101196 0.114455 0.116684 0.141396 0.147610 0.156540 0.156845 0.169240 0.172523 0.176576 0.176993 0.190065 0.190078 0.206367 0.209926 0.250648 0.253336 0.263310 0.267728 0.285966 0.288347 0.304548 0.315553 0.336708 0.348044 0.356108 0.356778 0.381808 0.394005 0.408391 0.418666 0.437272 0.463415 0.475370 0.501944 0.562750 0.574543 0.590180 0.619578 0.631278 0.651937 0.674854 0.741465 0.782853 0.791397 0.829309 0.856478 0.860940 0.876269 0.912110 0.922085 0.930539 0.940480 1.020046 1.053557 1.079456 1.081334 1.087097 1.092622 1.103588 1.107959 1.145213 1.192015 1.271166 1.308990 1.325323 1.414811 1.659343 1.674179 22.392936 22.397425 22.565165 22.569201 22.626752 22.636096 31.407532 31.467282 41.540617 41.544883 29.118059 29.118061 22.045926 22.044439 15.957872 15.958032 15.956885 15.957164 15.957799 15.957798 2.114901 2.533764 2.595801 2.078431 1.453187 1.482155 1.568092 1.645926 1.408001 1.650178 1.671542 1.406477 1.342549 1.181639 0.997850 1.190103 1.673796 1.692792 2.087972 1.356093 1.255422 1.319822 1.342025 1.144508 1.348428 2.038610 2.254457 2.416766 2.101841 2.106949 2.266970 1.779916 1.474688 1.982766 1.164062 1.081959 1.402729 1.315440 1.161481 1.520215 1.237377 1.162055 1.011619 1.097166 1.358854 1.342465 1.164185 1.105400 1.206958 1.497347 1.320653 1.167568 1.381784 1.460672 1.431945 1.652381 1.395963 1.870565 1.253526 1.410913 1.305945 2.500698 2.675148 2.608856 2.006306 2.634847 2.837283 2.017647 3.284530 3.106894 2.020955 2.065628 2.067902 2.327253 2.270510 2.125924 2.737900 2.659613 2.695048 2.865406 2.817901 2.621355 2.966793 2.853667 2.908201 2.725721 3.016537 3.046537 2.860119 2.639444 2.597108 2.588189 2.593058 2.575599 2.611367 2.758286 2.675885 2.695553 2.758145 2.707417 3.536910 3.686627 5.136344 5.148159 57.408024 57.407751 57.401884 57.402738 57.376760 57.378487 80.096569 80.050881 105.846327 105.845032 4.928503257646D+02 PT1308.400S Tue Jun 6 23:41:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C H H H H H H H H H H H H -0.242712 -0.242619 -0.317290 -0.317288 -0.519784 -0.519785 0.250457 0.250423 -0.664655 -0.664631 0.233009 0.240101 0.233035 0.240092 0.343395 0.343406 0.231061 0.233632 0.212758 0.233606 0.212766 0.231025 0.00000 -10.01281 -9.92047 -9.92047 -9.89356 -9.89353 -0.99265 -0.95171 -0.90584 -0.78871 -0.71875 -0.70151 -0.61709 -0.60053 -0.57672 -0.53651 -0.49278 -0.45195 -0.43849 -0.42821 -0.41624 -0.39038 -0.36836 -0.36688 -0.35993 -0.34132 -0.33186 -0.32557 -0.32243 -0.31402 -0.30498 -0.27455 -0.22599 -0.21388 -0.20120 -0.04770 -0.01264 0.04510 0.06832 0.09295 0.09854 0.10120 0.11445 0.11668 0.14140 0.14761 0.15654 0.15685 0.16924 0.17252 0.17658 0.17699 0.19007 0.19008 0.20637 0.20993 0.25065 0.25334 0.26331 0.26773 0.28597 0.28835 0.30455 0.31555 0.33671 0.34804 0.35611 0.35678 0.38181 0.39400 0.40839 0.41867 0.43727 0.46342 0.47537 0.50194 0.56275 0.57454 0.59018 0.61958 0.63128 0.65194 0.67485 0.74147 0.78285 0.79140 0.82931 0.85648 0.86094 0.87627 0.91211 0.92209 0.93054 0.94048 1.02005 1.05356 1.07946 1.08133 1.08710 1.09262 1.10359 1.10796 1.14521 1.19201 1.27117 1.30899 1.32532 1.41481 1.65934 1.67418 22.39294 22.39743 22.56516 22.56920 22.62675 22.63610 31.40753 31.46728 41.54062 41.54488 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 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 -18.74454 -18.74454 -14.07522 -14.07518 -10.01282 -10.01281 -9.92047 -9.92047 -9.89356 -9.89353 -0.99265 -0.95171 -0.90584 -0.78871 -0.71875 -0.70151 -0.61709 -0.60053 -0.57672 -0.53651 -0.49278 -0.45195 -0.43849 -0.42821 -0.41624 -0.39038 -0.36836 -0.36688 -0.35993 -0.34132 -0.33186 -0.32557 -0.32243 -0.31402 -0.30498 -0.27455 -0.22599 -0.21388 -0.20120 -0.04770 -0.01264 0.04510 0.06832 0.09295 0.09854 0.10120 0.11445 0.11668 0.14140 0.14761 0.15654 0.15685 0.16924 0.17252 0.17658 0.17699 0.19007 0.19008 0.20637 0.20993 0.25065 0.25334 0.26331 0.26773 0.28597 0.28835 0.30455 0.31555 0.33671 0.34804 0.35611 0.35678 0.38181 0.39400 0.40839 0.41867 0.43727 0.46342 0.47537 0.50194 0.56275 0.57454 0.59018 0.61958 0.63128 0.65194 0.67485 0.74147 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13252 0.85921 0.97127 0.86182 1.30220 1.02497 1.05004 0.48445 0.22008 0.40022 1.13252 0.85921 0.97127 0.86182 1.30219 1.02496 1.05006 0.48445 0.22008 0.40024 1.15917 0.83112 0.83427 0.70236 0.90809 0.98673 1.19984 0.08536 0.14855 0.46749 1.15917 0.83112 0.83428 0.70231 0.90810 0.98674 1.19982 0.08539 0.14855 0.46750 1.17425 0.81425 0.72570 0.64447 0.87124 0.89516 0.91420 0.11335 0.15542 0.17233 1.17425 0.81425 0.72571 0.64449 0.87128 0.89516 0.91418 0.11345 0.15537 0.17221 1.17454 0.81418 0.79343 0.22390 0.87551 0.86661 0.74006 0.02914 0.03169 0.16558 1.17454 0.81418 0.79343 0.22388 0.87551 0.86661 0.74007 0.02920 0.03166 0.16559 1.17425 0.81442 0.72606 0.68305 0.88422 0.93505 0.88614 0.16968 0.21828 0.17000 1.17425 0.81442 0.72607 0.68305 0.88431 0.93501 0.88605 0.16981 0.21827 0.16991 0.50747 0.25295 0.51298 0.27727 0.50748 0.25299 0.51299 0.27731 0.47427 0.17741 0.47427 0.17740 0.50728 0.24112 0.51018 0.27115 0.51077 0.27115 0.51018 0.27116 0.51076 0.27112 0.50728 0.24113 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C H H H H H H H H H H H H -0.306790 -0.306806 -0.322994 -0.322981 -0.480389 -0.480343 0.285366 0.285332 -0.661157 -0.661147 0.239571 0.209742 0.239535 0.209706 0.348319 0.348329 0.251597 0.218666 0.218083 0.218663 0.218116 0.251582 0.00000 9.55680053e-05 9.27767540e-05 1.08051153e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 0.0002 0.0275 0.0275 -54.9498 -66.6532 -60.6390 14.4908 0.0170 -0.0117 5.7975 -5.9058 0.1083 14.4908 0.0170 -0.0117 0.0033 0.0029 22.3153 -0.0042 0.0103 4.7089 -0.0190 0.0084 9.8403 -5.8475 -2577.7386 -326.8140 -160.9948 31.9920 0.2220 5.3949 -0.1569 0.1450 -0.1357 -541.3645 -477.2721 -84.1524 -0.1028 0.1128 -8.6215 0 -495.1751568 3.172E-9 4.497E-5 4.3103042,-4.3908501,0.080546,10.7735285,0.0126667,-0.0086899 C01 [X(C6H12N2O2)] 0.0000956 0.0000928 0.0108051 @ -0.000014377 0.000082414 0.000010343 0.000008849 -0.000070517 -0.000014031 0.000158385 0.000097191 0.000017958 -0.000160190 -0.000102976 -0.000000233 0.000020361 0.000026169 0.000043625 -0.000010399 -0.000029376 0.000031632 -0.000030073 -0.000117086 -0.000042602 0.000026828 0.000105070 0.000026921 -0.000056255 -0.000015823 -0.000004910 0.000058709 0.000017394 -0.000013309 -0.000003226 0.000001717 -0.000004911 -0.000005846 -0.000000715 -0.000013933 0.000008116 0.000007827 -0.000009082 0.000002867 -0.000002110 -0.000015341 -0.000038459 -0.000033344 -0.000001308 0.000038509 0.000034277 -0.000006424 0.000024836 -0.000002150 -0.000003156 -0.000000484 -0.000003343 -0.000002996 0.000022701 0.000010332 0.000002650 -0.000000439 0.000003671 -0.000002980 -0.000022985 -0.000010837 0.000003458 -0.000027427 0.000002214 -0.000001371 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;s3;;;s1s3s5;s2s4s6;s5;s6;s5;s5;s6;s6;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000073715 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;s3;;;s1s3s5;s2s4s6;s5;s6;s5;s5;s6;s6;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10997.inp" -scrdir="/scratch/" chk=000073715-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000073715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000044 0.009656 0.002982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.861116e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 525.6671731871 124 288 124 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;s3;;;s1s3s5;s2s4s6;s5;s6;s5;s5;s6;s6;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803478 0.000000 2.298598 2.690133 0.000000 2.690144 2.298620 1.402673 0.000000 2.478662 4.961589 2.461292 3.761722 0.000000 4.961671 2.478593 3.761705 2.461297 6.200236 0.000000 1.275608 4.069611 1.380467 2.393821 1.523577 4.853303 0.000000 4.069616 1.275625 2.393797 1.380464 4.853261 1.523534 3.647495 0.000000 3.010350 6.157779 3.643197 4.811824 1.546393 7.241521 2.538221 5.973912 0.000000 6.156095 3.010953 4.810774 3.642147 7.240295 1.546439 5.972497 2.538159 8.170363 0.000000 2.854161 5.515121 3.082632 4.302193 1.107502 6.697490 2.134424 5.393266 2.177818 7.872174 0.000000 3.358728 4.595798 2.529482 3.930831 1.106541 6.235555 2.176419 4.773333 2.198553 7.145034 1.780246 0.000000 5.517100 2.853225 4.303204 3.083793 6.698690 1.107482 5.394814 2.134335 7.874320 2.177812 7.046725 6.720104 0.000000 4.595727 3.358835 3.930787 2.529413 6.235534 1.106540 4.773287 2.176459 7.146294 2.198560 6.718928 6.456879 1.780300 0.000000 3.266885 2.255065 1.025575 2.037956 2.735898 3.995081 2.169289 2.483484 3.993386 4.868895 3.355776 2.362786 4.471733 4.416335 0.000000 2.255121 3.266905 2.037967 1.025571 3.995159 2.735941 2.483541 2.169287 4.869555 3.991918 4.471332 4.416358 3.357556 2.362631 2.905629 0.000000 2.712679 6.674116 4.035039 5.006701 2.183842 7.413800 2.735844 6.289929 1.102887 8.423411 2.546233 3.106326 8.042164 7.157143 4.604599 4.835287 0.000000 3.345341 6.026652 3.723673 4.805296 2.201802 7.118886 2.858876 5.875623 1.104416 7.867948 3.104301 2.542118 7.870946 7.039937 4.011981 4.908062 1.786226 0.000000 4.030134 6.954015 4.532445 5.788230 2.192740 8.223396 3.493383 6.895106 1.104097 9.144514 2.489448 2.564619 8.814012 8.184874 4.729866 5.908364 1.794187 1.789863 0.000000 6.023121 3.346218 4.803072 3.721535 7.116259 2.201857 5.872612 2.858623 7.866707 1.104416 7.867553 7.037217 3.104320 2.542310 4.906625 4.009046 8.113507 7.434084 8.857693 0.000000 6.952550 4.030611 5.787386 4.531602 8.222369 2.192749 6.893921 3.493333 9.144509 1.104100 8.812177 8.183840 2.489614 2.564395 5.907854 4.728610 9.326352 8.858811 10.142712 1.789861 0.000000 6.672980 2.713512 5.006081 4.034433 7.413020 2.183890 6.289011 2.736008 8.423842 1.102888 8.040398 7.156328 2.545981 3.106352 4.834981 4.603668 8.805317 8.115140 9.326812 1.786265 1.794168 0.000000 C6H12N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;s3;;;s1s3s5;s2s4s6;s5;s6;s5;s5;s6;s6;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.6576654 0.5025044 0.4686550 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= 3570 NPrTT= 18012 LenC2= 3297 LenP2D= 11394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.64D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -494.839848307499 -494.542991083647 0.296857223853 -495.073692832938 -0.530701749292 -495.168283699921 -0.094590866982 -495.174428235180 -0.006144535259 -495.174997332555 -0.000569097375 -495.175108788439 -0.000111455884 -495.175118622952 -0.000009834513 -495.175157198417 -0.000038575465 -495.175157121001 0.000000077416 -495.175157279158 -0.000000158157 -495.175157309073 -0.000000029915 -495.175157310017 -0.000000000944 -495.175157310305 -0.000000000288 -495.175157310343 -0.000000000038 -495.175157310345 -0.000000000002 -495.175157310 16 4.928503247316e+02 -2.207922320151e+03 6.942296649217e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31084342. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31077788. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.80D-15 1.45D-09 XBig12= 1.73D+02 1.00D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 3.41D+01 1.56D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 1.10D-01 4.94D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 4.45D-05 8.11D-04. 33 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 2.04D-09 6.79D-06. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 2.08D-13 5.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 300 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.038 -5.063 83.122 0.001 0.008 59.856 185.634 -32.856 178.302 -0.005 0.040 89.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT507S Tue Jun 6 23:43:31 2017 -18.74455 -18.74454 -14.07522 -14.07518 -10.01282 -10.01281 -9.92047 -9.92047 -9.89356 -9.89353 -0.99265 -0.95171 -0.90584 -0.78871 -0.71875 -0.70151 -0.61709 -0.60053 -0.57672 -0.53651 -0.49278 -0.45195 -0.43849 -0.42821 -0.41624 -0.39038 -0.36836 -0.36688 -0.35993 -0.34132 -0.33186 -0.32557 -0.32243 -0.31402 -0.30498 -0.27455 -0.22599 -0.21388 -0.20120 -0.04770 -0.01264 0.04510 0.06832 0.09296 0.09854 0.10120 0.11446 0.11668 0.14140 0.14761 0.15654 0.15685 0.16924 0.17252 0.17658 0.17699 0.19007 0.19008 0.20637 0.20993 0.25065 0.25334 0.26331 0.26773 0.28597 0.28835 0.30455 0.31555 0.33671 0.34805 0.35611 0.35678 0.38181 0.39400 0.40839 0.41867 0.43727 0.46342 0.47537 0.50194 0.56275 0.57455 0.59018 0.61958 0.63128 0.65194 0.67486 0.74147 0.78286 0.79140 0.82931 0.85648 0.86094 0.87627 0.91211 0.92209 0.93054 0.94048 1.02005 1.05356 1.07946 1.08134 1.08710 1.09262 1.10359 1.10796 1.14521 1.19201 1.27117 1.30899 1.32532 1.41481 1.65935 1.67418 22.39294 22.39743 22.56516 22.56920 22.62675 22.63610 31.40753 31.46728 41.54062 41.54488 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C H H H H H H H H H H H H -0.306795 -0.306811 -0.322994 -0.322981 -0.480393 -0.480343 0.285378 0.285341 -0.661157 -0.661149 0.239571 0.209740 0.239535 0.209703 0.348320 0.348330 0.251593 0.218666 0.218084 0.218664 0.218117 0.251580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.306795 -0.306811 0.025326 0.025349 -0.031081 -0.031105 0.285378 0.285341 0.027187 0.027211 0.00000 -9.50238984e-05 -1.10746898e-04 1.08098596e-02 1.33038170e+02 -5.06319486e+00 8.31223154e+01 1.07118273e-03 7.94838434e-03 5.98563557e+01 -3.6461 -0.0007 -0.0007 -0.0006 1.9138 11.2871 30.4091 42.3744 86.0429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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