Gaussian 09 GINC-KIMIK2020 CBGUSER 000138513 EM64L-G09RevD.01 12-Jul-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 96.0856 0 1 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:2.3,7.3/rA:22CCCC3CCC3CHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s4;s6;s1;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25576.inp" -scrdir="/scratch/" chk=000138513.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 000138513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 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 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 R22 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 2 3 4 9 3 10 11 12 13 5 7 6 14 15 8 16 17 18 19 20 21 22 1.4859 1.4861 1.4838 1.0841 1.5006 1.0838 1.0831 1.0835 1.0838 1.5153 1.3442 1.5332 1.0979 1.0966 1.522 1.0962 1.0967 1.0848 1.0851 1.0947 1.0948 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 3 4 1 1 3 3 10 1 1 2 2 12 1 1 5 4 4 4 6 6 14 5 5 5 8 8 16 4 4 18 6 6 6 20 20 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 4 9 4 9 9 10 11 10 11 11 12 13 12 13 13 5 7 7 6 14 15 14 15 15 8 16 17 16 17 17 18 19 19 20 21 22 21 22 22 117.7861 117.7151 117.7879 117.4797 114.8514 117.7634 120.6005 117.6388 116.9013 113.8261 120.1679 117.831 117.2292 117.5981 113.9053 116.6938 123.074 120.227 114.0984 110.4031 109.2095 108.3816 108.85 105.5372 113.2973 110.4982 108.4087 109.3106 108.637 106.4385 121.623 121.1387 117.2376 110.9853 110.0148 111.6773 107.9677 108.4305 107.6299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 4 4 9 9 4 4 9 9 2 2 3 3 9 9 10 10 11 11 1 1 1 7 7 7 1 1 5 5 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 11 10 11 12 13 12 13 5 7 5 7 5 7 12 13 12 13 6 14 15 6 14 15 18 19 18 19 8 16 17 8 16 17 8 16 17 20 21 22 20 21 22 20 21 22 144.62 -2.7012 0.1877 -147.1335 2.1051 -144.7077 146.1572 -0.6556 -56.0378 124.7898 -125.6395 55.1881 89.3875 -89.7848 -141.6528 -0.0955 -0.6655 140.8919 -57.7599 179.8997 64.2897 121.4375 -0.9029 -116.513 179.5698 -0.1129 0.4255 -179.2572 -60.5719 62.4778 178.7627 62.8688 -174.0814 -57.7966 177.1812 -59.7691 56.5158 -55.9483 -175.3778 65.1727 -179.6508 60.9197 -58.5298 64.5877 -54.8418 -174.2912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 132 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= 2926 NPrTT= 14406 LenC2= 2875 LenP2D= 10480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.86D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00150 0.00378 0.00464 0.01464 0.02182 0.02629 0.02663 0.02872 0.03213 0.03243 0.03508 0.03539 0.04018 0.04236 0.04866 0.05433 0.05571 0.05666 0.08566 0.09573 0.10188 0.10637 0.11857 0.12418 0.13088 0.15355 0.15973 0.15996 0.16000 0.16053 0.16112 0.17235 0.18266 0.21896 0.22642 0.24919 0.25403 0.27566 0.29554 0.29982 0.30572 0.31900 0.33316 0.33967 0.34060 0.34161 0.34198 0.34275 0.34331 0.34569 0.35183 0.35406 0.35467 0.35538 0.35605 0.35658 0.36151 0.40889 0.57205 RFO step: Lambda=-9.59967437D-08. 1 2 0.00123720 0.00000081 0.00000065 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.92470 2.89284 2.84541 2.07492 2.90608 2.06778 2.06803 2.06674 2.06736 2.88486 2.57155 2.94265 2.09270 2.09786 2.91659 2.09379 2.09388 2.07238 2.07066 2.09129 2.08935 2.08819 2.09425 1.98923 2.14642 2.01112 1.99111 2.06751 2.04487 2.07148 2.04598 2.00388 2.06611 2.06031 2.04660 2.06211 1.99357 2.01642 2.14144 2.12523 1.99687 1.91091 1.89791 1.89527 1.88847 1.87030 1.97701 1.91381 1.88860 1.91606 1.91200 1.85200 2.11865 2.12746 2.03705 1.93369 1.94201 1.93942 1.88319 1.87397 1.88905 2.41889 -0.10403 -0.03431 -2.55724 0.02087 -2.50474 2.59540 0.06978 -1.47796 1.64813 -2.72829 0.39779 0.97455 -2.18255 -2.49928 -0.00253 0.03212 2.52886 -1.12833 3.02311 0.98492 2.02862 -0.10313 -2.14132 -3.11798 0.03143 0.00716 -3.12662 -1.10508 1.04190 3.05463 1.03517 -3.10103 -1.08830 3.05965 -1.07655 0.93618 -1.04719 3.14093 1.03457 3.09026 0.99518 -1.11117 1.06311 -1.03196 -3.13831 -0.00006 -0.00005 -0.00006 0.00003 -0.00006 0.00000 0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00008 -0.00001 0.00005 -0.00005 -0.00001 0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00032 -0.00029 -0.00027 0.00011 -0.00005 0.00000 0.00006 0.00012 0.00001 0.00019 0.00000 -0.00017 0.00000 0.00005 0.00006 -0.00004 0.00002 0.00000 0.00001 -0.00005 0.00003 0.00003 0.00050 -0.00034 0.00019 -0.00015 -0.00017 0.00024 0.00009 0.00046 -0.00020 -0.00034 -0.00029 0.00082 -0.00037 0.00103 -0.00069 0.00004 0.00010 -0.00014 -0.00002 -0.00015 -0.00005 0.00030 0.00005 -0.00014 0.00020 -0.00014 0.00022 -0.00015 -0.00015 0.00000 -0.00008 0.00002 0.00005 0.00010 -0.00015 0.00004 0.00002 0.00011 -0.00011 -0.00052 -0.00037 -0.00043 -0.00028 0.00096 0.00148 0.00065 0.00117 0.00075 0.00102 0.00030 0.00057 0.00060 0.00086 -0.00015 -0.00047 -0.00040 -0.00072 0.00197 0.00171 0.00198 0.00170 0.00144 0.00172 -0.00051 -0.00028 -0.00023 0.00001 0.00077 0.00062 0.00067 0.00079 0.00064 0.00069 0.00081 0.00066 0.00071 -0.00126 -0.00125 -0.00104 -0.00112 -0.00111 -0.00089 -0.00095 -0.00094 -0.00072 0.00014 0.00003 0.00001 -0.00002 -0.00017 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00004 -0.00005 0.00019 -0.00001 -0.00007 0.00006 0.00011 -0.00006 -0.00010 -0.00001 0.00004 0.00016 -0.00011 -0.00009 -0.00004 -0.00008 0.00014 -0.00006 -0.00011 0.00010 0.00009 -0.00002 -0.00002 -0.00003 0.00005 0.00010 -0.00012 -0.00001 -0.00003 0.00001 -0.00004 0.00006 -0.00002 0.00009 -0.00003 -0.00011 -0.00001 0.00010 -0.00002 -0.00008 -0.00034 0.00007 -0.00018 0.00004 -0.00022 0.00021 -0.00005 -0.00171 -0.00188 -0.00168 -0.00185 -0.00186 -0.00203 0.00023 -0.00016 -0.00007 -0.00045 -0.00123 -0.00119 -0.00127 -0.00106 -0.00103 -0.00110 0.00041 0.00026 0.00023 0.00009 -0.00025 -0.00016 -0.00016 -0.00021 -0.00012 -0.00013 -0.00027 -0.00018 -0.00018 -0.00004 -0.00006 0.00007 -0.00019 -0.00022 -0.00009 -0.00018 -0.00020 -0.00007 -0.00018 -0.00027 -0.00026 0.00009 -0.00022 0.00000 0.00006 0.00010 0.00000 0.00022 -0.00001 -0.00013 0.00002 0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00054 -0.00039 0.00038 -0.00016 -0.00024 0.00029 0.00020 0.00040 -0.00029 -0.00035 -0.00026 0.00098 -0.00048 0.00094 -0.00073 -0.00004 0.00024 -0.00020 -0.00013 -0.00004 0.00003 0.00027 0.00003 -0.00017 0.00025 -0.00004 0.00011 -0.00016 -0.00018 0.00001 -0.00012 0.00008 0.00003 0.00019 -0.00019 -0.00007 0.00001 0.00021 -0.00013 -0.00060 -0.00071 -0.00036 -0.00046 0.00100 0.00126 0.00086 0.00112 -0.00096 -0.00087 -0.00138 -0.00128 -0.00126 -0.00117 0.00007 -0.00063 -0.00046 -0.00117 0.00074 0.00051 0.00072 0.00064 0.00041 0.00062 -0.00010 -0.00001 0.00000 0.00009 0.00052 0.00046 0.00050 0.00057 0.00051 0.00056 0.00054 0.00048 0.00053 -0.00130 -0.00131 -0.00097 -0.00131 -0.00132 -0.00098 -0.00113 -0.00114 -0.00080 2.92452 2.89258 2.84515 2.07501 2.90586 2.06778 2.06809 2.06684 2.06736 2.88508 2.57154 2.94252 2.09271 2.09789 2.91664 2.09377 2.09388 2.07236 2.07067 2.09126 2.08937 2.08819 2.09479 1.98884 2.14680 2.01096 1.99086 2.06780 2.04507 2.07188 2.04569 2.00353 2.06585 2.06129 2.04611 2.06305 1.99284 2.01638 2.14167 2.12503 1.99674 1.91086 1.89795 1.89554 1.88850 1.87013 1.97726 1.91378 1.88870 1.91590 1.91183 1.85200 2.11853 2.12754 2.03709 1.93388 1.94182 1.93935 1.88320 1.87417 1.88892 2.41828 -0.10475 -0.03467 -2.55770 0.02186 -2.50348 2.59625 0.07091 -1.47892 1.64726 -2.72967 0.39651 0.97329 -2.18371 -2.49921 -0.00317 0.03165 2.52769 -1.12758 3.02362 0.98564 2.02926 -0.10272 -2.14070 -3.11808 0.03142 0.00716 -3.12653 -1.10457 1.04236 3.05514 1.03575 -3.10052 -1.08774 3.06019 -1.07607 0.93671 -1.04849 3.13962 1.03360 3.08894 0.99386 -1.11215 1.06199 -1.03310 -3.13911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000023 0.004280 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.057487e-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 R22 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 2 3 4 9 3 10 11 12 13 5 7 6 14 15 8 16 17 18 19 20 21 22 1.5477 1.5308 1.5057 1.098 1.5378 1.0942 1.0944 1.0937 1.094 1.5266 1.3608 1.5572 1.1074 1.1101 1.5434 1.108 1.108 1.0967 1.0957 1.1067 1.1056 1.105 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 3 4 1 1 3 3 10 1 1 2 2 12 1 1 5 4 4 4 6 6 14 5 5 5 8 8 16 4 4 18 6 6 6 20 20 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 4 9 4 9 9 10 11 10 11 11 12 13 12 13 13 5 7 7 6 14 15 14 15 15 8 16 17 16 17 17 18 19 19 20 21 22 21 22 22 119.9917 113.9742 122.9807 115.2286 114.0821 118.4595 117.1623 118.6872 117.2263 114.8139 118.3793 118.0473 117.2614 118.1502 114.2231 115.5321 122.6953 121.7665 114.4122 109.4869 108.7424 108.5908 108.2013 107.1601 113.2746 109.6533 108.2086 109.782 109.5497 106.1116 121.3897 121.8943 116.7145 110.7923 111.269 111.1207 107.899 107.3703 108.2344 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4 4 9 9 4 4 9 9 2 2 3 3 9 9 10 10 11 11 1 1 1 7 7 7 1 1 5 5 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 11 10 11 12 13 12 13 5 7 5 7 5 7 12 13 12 13 6 14 15 6 14 15 18 19 18 19 8 16 17 8 16 17 8 16 17 20 21 22 20 21 22 20 21 138.5921 -5.9607 -1.9661 -146.5189 1.1956 -143.5113 148.7052 3.9984 -84.6807 94.4307 -156.3195 22.7919 55.8378 -125.0507 -143.1984 -0.1452 1.8401 144.8932 -64.6484 173.2115 56.4317 116.2311 -5.909 -122.6888 -178.6469 1.8008 0.41 -179.1422 -63.3166 59.6965 175.0175 59.311 -177.6758 -62.3549 175.3051 -61.6817 53.6392 -59.9993 179.962 59.2767 177.0586 57.0199 -63.6654 60.9119 -59.1268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:2.3,7.3/rA:22CCCC3CCC3CHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s4;s6;s1;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485850 0.000000 1.486052 1.500554 0.000000 1.483760 2.542594 2.542791 0.000000 2.552949 3.120173 3.714708 1.515268 0.000000 3.101683 3.683901 4.501965 2.558104 1.533200 0.000000 2.487035 3.626911 3.126534 1.344218 2.480679 3.597854 0.000000 3.698100 4.685145 5.174441 3.090479 2.552078 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0.04399 0.01633 0.03976 0.06499 0.06861 -0.00770 0.11354 -0.01790 0.08843 -0.09207 -0.01018 -0.04187 -0.00536 -0.00990 0.41270 0.51430 -0.13711 -0.23994 0.15780 -0.30765 0.21434 0.31366 -0.04535 -0.30460 0.84572 -0.99043 0.37963 1.11117 -0.20081 -0.54783 0.50689 -0.09710 0.03020 1.13356 -0.43952 -0.30855 -0.45067 0.19333 0.16869 0.15458 -0.36617 0.15454 -0.44197 -0.07656 0.23143 -0.16925 -0.20298 -0.19008 0.42514 -0.10278 -0.06383 0.00895 0.95371 0.05961 -0.39903 0.45526 -0.54250 0.30727 0.02485 0.18269 0.56329 -0.41607 0.41193 -1.12941 0.08256 -0.00067 0.10154 1.03612 -0.54985 -0.71252 1.09896 -1.10259 -0.51523 0.30467 1.10420 -1.10966 -1.03935 -0.44941 0.18248 -0.15506 0.06104 -0.02562 -0.02166 0.03190 -0.11239 -0.06111 -0.11757 -0.04453 -0.04700 -0.00699 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 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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 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|22 H 1S|2S 1.17412 0.81421 0.73563 0.51022 0.86734 0.91230 0.92685 0.02321 0.13101 0.17171 1.17415 0.81440 0.73389 0.57009 0.91152 0.88424 0.92137 0.16063 0.14445 0.20732 1.17415 0.81435 0.73315 0.58527 0.87069 0.90809 0.93562 0.11173 0.16423 0.24682 1.17445 0.81401 0.76251 0.34406 0.83707 0.93447 0.79459 -0.07416 -0.16597 -0.02060 1.17425 0.81415 0.72479 0.67749 0.88601 0.90869 0.89235 0.12846 0.19202 0.16668 1.17426 0.81427 0.72750 0.59826 0.89377 0.89178 0.88736 0.13962 0.15594 0.09991 1.17438 0.81417 0.74642 0.63981 0.87699 0.93547 0.83080 0.31120 0.13470 0.33441 1.17422 0.81436 0.72699 0.66830 0.91170 0.91356 0.89827 0.20742 0.19454 0.17481 0.51982 0.21832 0.51883 0.23879 0.51814 0.24686 0.51683 0.24186 0.51915 0.24036 0.51799 0.27508 0.51823 0.27816 0.51997 0.26268 0.51972 0.27209 0.51943 0.25303 0.51848 0.25108 0.51505 0.27474 0.51611 0.27106 0.51569 0.25915 -0.0391 -0.6046 0.0199 0.6062 -51.1126 -50.8410 -50.3077 -0.1549 -1.8534 0.9250 -0.3588 -0.0872 0.4460 -0.1549 -1.8534 0.9250 6.1641 2.8366 1.2838 2.8161 2.2546 -0.0439 4.9810 -2.6779 0.0316 -1.0904 -1020.4010 -381.3608 -200.5984 10.6498 -18.8156 -7.7666 3.6941 -6.4673 -1.2718 -229.0254 -198.7712 -100.4668 7.6133 -7.9997 -2.3405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:2.3,7.3/rA:22CCCC3CCC3CHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s4;s6;s1;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.547687 0.000000 1.530828 1.537832 0.000000 1.505726 2.644305 2.668358 0.000000 2.565003 3.461231 3.970990 1.526604 0.000000 3.186629 4.283480 4.711324 2.592360 1.557184 0.000000 2.516471 3.525948 3.114339 1.360806 2.523817 3.623782 0.000000 3.894695 5.275757 5.290700 3.162460 2.589631 1.543393 3.761749 0.000000 1.098000 2.232023 2.232016 2.195917 2.858822 2.903743 3.296165 3.543024 0.000000 2.281819 1.094221 2.275469 3.531361 4.105486 4.662982 4.547682 5.757463 2.515835 0.000000 2.267015 1.094354 2.258858 2.821813 3.495497 4.614653 3.531005 5.696230 3.130694 1.843914 0.000000 2.265189 2.258719 1.093670 2.886122 4.322963 5.282190 2.851237 5.746078 3.144757 3.152044 2.539653 0.000000 2.261676 2.269186 1.093998 3.563155 4.819546 5.311886 4.014434 5.782659 2.514310 2.579224 3.152671 1.837049 0.000000 3.497140 4.361583 4.780137 2.164438 1.107409 2.179611 2.617328 2.818448 3.890623 5.096560 4.212022 4.931977 5.694056 0.000000 2.790015 3.182907 4.098603 2.156854 1.110140 2.176504 3.242839 3.524464 3.139153 3.682236 3.034536 4.516177 4.975495 1.784434 0.000000 2.875174 3.879132 4.357706 2.848677 2.193858 1.107984 4.061974 2.183391 2.278546 4.039088 4.415928 5.119638 4.788815 3.096878 2.517896 0.000000 4.141355 5.039134 5.669698 3.518316 2.175054 1.108031 4.520188 2.180434 3.864860 5.317522 5.251551 6.246324 6.294805 2.505194 2.442775 1.771087 0.000000 3.520067 4.485799 4.197745 2.146865 2.759527 3.870822 1.096656 3.850751 4.232358 5.502652 4.339072 3.863808 5.110164 2.386693 3.536567 4.553883 4.610053 0.000000 2.773837 3.653768 2.822037 2.151304 3.534294 4.542177 1.095747 4.570811 3.591183 4.694550 3.732785 2.274623 3.608088 3.712049 4.176927 4.825823 5.508338 1.866471 0.000000 4.585896 5.933987 5.943132 3.543749 2.854293 2.195313 3.849546 1.106665 4.434319 6.528280 6.195441 6.239027 6.545063 2.633516 3.830711 3.107032 2.536255 3.618460 4.728447 0.000000 4.677133 6.035683 6.060527 4.164586 3.550757 2.200567 4.823270 1.105636 4.110377 6.373811 6.553555 6.616723 6.415209 3.829913 4.359887 2.521691 2.531412 4.940789 5.569335 1.788642 0.000000 3.461249 4.969016 4.680320 2.846938 2.853018 2.198230 3.254746 1.105021 3.134284 5.526777 5.486050 5.076656 5.088652 3.183000 3.871469 2.561733 3.106817 3.502818 3.865255 1.782121 1.791114 0.000000 3.3558493 1.1752647 1.0638133 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= 108 108 108 108 108 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 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= 2926 NPrTT= 14406 LenC2= 2862 LenP2D= 10377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.05D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -312.498400726266 -312.577241970666 -0.078841244400 -312.732611568817 -0.155369598151 -312.730382378245 0.002229190572 -312.734051000916 -0.003668622670 -312.734131450982 -0.000080450067 -312.734135702066 -0.000004251084 -312.734202930336 -0.000067228269 -312.734203060228 -0.000000129892 -312.734203059389 0.000000000839 -312.734203074287 -0.000000014898 -312.734203074340 -0.000000000053 -312.734203074407 -0.000000000068 -312.734203074405 0.000000000002 -312.734203074 14 3.115446794892e+02 -1.477675014464e+03 4.769595570678e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18352746. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53876912e-02 -2.37870962e-01 7.81805248e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024500678 0.016904698 -0.004115974 0.009037179 -0.031921752 0.012368462 0.034082876 0.008180188 -0.009934622 -0.018596484 -0.001022046 0.007710875 0.000043073 0.001785865 0.001650105 -0.000709765 -0.003007993 0.001334528 0.003742441 0.008323335 -0.003618990 -0.002905736 -0.001535286 -0.003648756 -0.002191945 -0.004156278 -0.007516022 0.001563755 -0.007502299 -0.000963476 -0.004051995 0.000129753 0.006570738 -0.000340490 0.006946834 0.002301187 0.006072251 -0.000706999 -0.004977452 -0.002589888 0.006269145 0.001290539 0.003900691 -0.005786576 0.005751312 0.005014523 -0.005464047 -0.001530913 -0.003997257 -0.003768573 0.005487566 -0.004788887 0.005095993 0.002989286 0.006227013 0.004452677 -0.003640174 -0.003372239 0.006434193 0.001160837 -0.005557850 -0.003632723 -0.004063637 0.003919411 0.003981891 -0.004605418 0.034082876 0.008603691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -312.743547713917 -312.743731851047 -0.000184137130 -312.743731469783 0.000000381264 -312.743732328597 -0.000000858814 -312.743765429175 -0.000033100579 -312.743765455215 -0.000000026040 -312.743765506221 -0.000000051006 -312.743765545235 -0.000000039014 -312.743765548416 -0.000000003181 -312.743765548429 -0.000000000013 -312.743765548430 -0.000000000001 -312.743765548 11 3.109540846034e+02 -1.459393918053e+03 4.681730545993e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18350335. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 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|22 H 1S|2S 1.17423 0.81423 0.73074 0.56218 0.83762 0.91307 0.90264 0.00224 0.18388 0.15549 1.17427 0.81441 0.73539 0.59088 0.87413 0.90813 0.88172 0.16396 0.20195 0.16083 1.17423 0.81440 0.73143 0.60276 0.87085 0.91431 0.89313 0.13874 0.17912 0.18584 1.17450 0.81404 0.76206 0.36876 0.84530 0.92249 0.77478 -0.10508 -0.15647 0.02929 1.17429 0.81418 0.72326 0.68717 0.87362 0.90860 0.88284 0.11436 0.20190 0.15745 1.17432 0.81430 0.72585 0.61501 0.88491 0.88193 0.87761 0.14829 0.15239 0.10866 1.17441 0.81419 0.74507 0.64768 0.88397 0.92302 0.81559 0.30196 0.13364 0.33474 1.17426 0.81440 0.72534 0.67859 0.90842 0.89955 0.89369 0.20925 0.18875 0.18248 0.51649 0.24073 0.51415 0.24664 0.51240 0.25092 0.51341 0.25835 0.51399 0.25545 0.51342 0.28431 0.51158 0.27924 0.51594 0.28209 0.51468 0.27912 0.51362 0.26603 0.51388 0.26420 0.51049 0.28318 0.51147 0.27774 0.51015 0.25991 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 C C C C C C C C H H H H H H H H H H H H H H -0.276318 -0.505664 -0.504798 0.570331 -0.537677 -0.383279 -0.774280 -0.674718 0.242779 0.239210 0.236685 0.228241 0.230555 0.202265 0.209175 0.201972 0.206195 0.220350 0.221915 0.206323 0.210793 0.229945 0.00000 -4.58429025e-02 -2.60086627e-01 2.77990787e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1165 -0.6611 0.0707 0.6750 -51.0715 -49.9462 -51.4996 -0.0897 -1.7441 0.9641 -0.2324 0.8929 -0.6605 -0.0897 -1.7441 0.9641 2.4335 5.1341 -0.4357 4.9265 2.8723 -1.1645 3.9825 -1.8953 -0.8848 -1.7399 -1182.6137 -342.5434 -223.4543 18.6934 -30.8687 1.7401 3.4234 -18.3610 0.3859 -239.5774 -221.6574 -98.0619 4.9312 -12.7260 0.6284 0 -312.7437655 5.985E-9 5.543E-5 -0.1727695,0.6638375,-0.491068,-0.0667,-1.2966667,0.7167949 C01 [X(C8H14)] -0.0458429 -0.2600866 0.0277991 @ 0.000088872 0.000128676 0.000161841 -0.000082402 0.000044289 -0.000141982 -0.000144440 -0.000235084 0.000005429 0.000068153 -0.000031956 -0.000101353 -0.000060962 -0.000024114 -0.000003303 0.000054967 0.000019106 0.000009975 -0.000008215 0.000000130 0.000020657 -0.000015590 0.000037443 0.000011093 -0.000011153 -0.000032256 -0.000008198 0.000005649 -0.000007663 0.000051510 0.000023764 -0.000012499 0.000020662 0.000021861 0.000006223 0.000004350 0.000071274 0.000086557 -0.000006811 0.000011655 0.000007015 0.000018149 -0.000007771 0.000007080 0.000014463 -0.000011682 0.000013219 -0.000003467 -0.000020432 0.000015367 -0.000010368 0.000005610 -0.000010834 -0.000007082 0.000006173 0.000000176 -0.000006859 -0.000009943 -0.000002154 -0.000013150 0.000009337 -0.000001648 -0.000010200 0.000005274 -0.000007073 -0.000005358 96.0856 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:2.3,7.3/rA:22CCCC3CCC3CHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s4;s6;s1;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000138513 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:2.3,7.3/rA:22CCCC3CCC3CHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s4;s6;s1;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8769.inp" -scrdir="/scratch/" chk=000138513-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 000138513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 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 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| 0.000219 0.000058 0.040228 0.017146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.411004e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 367.5230299982 108 248 108 31 31 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 96.0856 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:2.3,7.3/rA:22CCCC3CCC3CHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s4;s6;s1;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.547687 0.000000 1.530828 1.537832 0.000000 1.505726 2.644305 2.668358 0.000000 2.565002 3.461231 3.970990 1.526603 0.000000 3.186629 4.283480 4.711325 2.592359 1.557184 0.000000 2.516470 3.525948 3.114339 1.360805 2.523817 3.623782 0.000000 3.894695 5.275757 5.290699 3.162459 2.589630 1.543392 3.761747 0.000000 1.098001 2.232024 2.232016 2.195916 2.858822 2.903743 3.296165 3.543023 0.000000 2.281820 1.094222 2.275469 3.531361 4.105485 4.662983 4.547682 5.757463 2.515835 0.000000 2.267015 1.094355 2.258859 2.821813 3.495497 4.614653 3.531005 5.696230 3.130695 1.843915 0.000000 2.265188 2.258719 1.093669 2.886122 4.322962 5.282190 2.851237 5.746077 3.144757 3.152044 2.539653 0.000000 2.261676 2.269186 1.093998 3.563155 4.819545 5.311886 4.014434 5.782659 2.514310 2.579224 3.152671 1.837048 0.000000 3.497140 4.361583 4.780137 2.164438 1.107409 2.179612 2.617327 2.818448 3.890624 5.096560 4.212022 4.931976 5.694056 0.000000 2.790015 3.182906 4.098603 2.156854 1.110140 2.176505 3.242839 3.524464 3.139153 3.682236 3.034535 4.516177 4.975495 1.784434 0.000000 2.875175 3.879132 4.357706 2.848677 2.193857 1.107985 4.061974 2.183391 2.278547 4.039088 4.415929 5.119638 4.788815 3.096879 2.517897 0.000000 4.141355 5.039133 5.669698 3.518315 2.175053 1.108031 4.520188 2.180434 3.864860 5.317522 5.251551 6.246324 6.294805 2.505195 2.442776 1.771087 0.000000 3.520067 4.485799 4.197746 2.146866 2.759528 3.870823 1.096656 3.850751 4.232358 5.502653 4.339073 3.863809 5.110164 2.386693 3.536567 4.553883 4.610053 0.000000 2.773837 3.653768 2.822038 2.151305 3.534294 4.542177 1.095748 4.570810 3.591184 4.694551 3.732785 2.274623 3.608088 3.712049 4.176928 4.825824 5.508338 1.866471 0.000000 4.585896 5.933986 5.943132 3.543749 2.854293 2.195312 3.849545 1.106664 4.434319 6.528280 6.195441 6.239027 6.545063 2.633516 3.830711 3.107032 2.536255 3.618460 4.728447 0.000000 4.677133 6.035682 6.060527 4.164585 3.550756 2.200567 4.823270 1.105636 4.110377 6.373810 6.553555 6.616722 6.415209 3.829914 4.359888 2.521690 2.531412 4.940789 5.569335 1.788642 0.000000 3.461249 4.969016 4.680321 2.846938 2.853018 2.198230 3.254746 1.105021 3.134284 5.526777 5.486050 5.076655 5.088652 3.183001 3.871470 2.561733 3.106817 3.502818 3.865256 1.782121 1.791113 0.000000 C8H14 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 96.0856 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:2.3,7.3/rA:22CCCC3CCC3CHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s4;s6;s1;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.3558502 1.1752648 1.0638133 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= 2926 NPrTT= 14406 LenC2= 2862 LenP2D= 10377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.05D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -312.531147821068 -312.602717889547 -0.071570068479 -312.743192320957 -0.140474431410 -312.743089019612 0.000103301345 -312.743608483233 -0.000519463620 -312.743714316210 -0.000105832977 -312.743721395146 -0.000007078936 -312.743749328571 -0.000027933425 -312.743749388775 -0.000000060204 -312.743749427419 -0.000000038644 -312.743749439899 -0.000000012480 -312.743749440888 -0.000000000990 -312.743749440957 -0.000000000068 -312.743749440964 -0.000000000008 -312.743749441 14 3.109541664113e+02 -1.459394103181e+03 4.681731573305e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18350519. IVT= 55066 IEndB= 55066 NGot= 939524096 MDV= 922143590 LenX= 922143590 LenY= 922131485 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= 5886 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18351661. 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= 5886 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= 3.46D-15 1.45D-09 XBig12= 1.32D+02 8.64D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.46D-15 1.45D-09 XBig12= 2.47D+01 1.47D+00. 66 vectors produced by pass 2 Test12= 3.46D-15 1.45D-09 XBig12= 7.57D-02 3.07D-02. 66 vectors produced by pass 3 Test12= 3.46D-15 1.45D-09 XBig12= 1.07D-05 3.48D-04. 22 vectors produced by pass 4 Test12= 3.46D-15 1.45D-09 XBig12= 2.93D-10 1.59D-06. 3 vectors produced by pass 5 Test12= 3.46D-15 1.45D-09 XBig12= 6.64D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 289 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.081 -0.340 90.713 -3.144 -2.161 70.360 126.980 1.400 167.416 -6.475 -5.925 112.651 (Enter /mnt/data/applications/G09/g09/l716.exe) PT516.299S 2017-07-12T14:16:54.000+02:00 -9.90635 -9.90597 -9.89738 -9.89545 -9.89054 -9.88983 -9.87859 -9.87504 -0.78047 -0.71942 -0.67010 -0.60372 -0.55395 -0.53349 -0.52101 -0.46372 -0.43604 -0.41334 -0.39517 -0.38567 -0.36686 -0.34560 -0.33063 -0.31702 -0.30379 -0.29800 -0.28211 -0.27729 -0.25995 -0.24934 -0.20496 -0.01575 0.08350 0.08794 0.09234 0.10654 0.11343 0.12080 0.13026 0.13879 0.14625 0.14825 0.16785 0.17279 0.18525 0.18788 0.19990 0.20549 0.21687 0.23004 0.23898 0.25068 0.26517 0.26786 0.27761 0.28514 0.28742 0.29816 0.30365 0.31718 0.33628 0.34356 0.36352 0.38901 0.40360 0.40977 0.42648 0.43269 0.43470 0.45459 0.47968 0.49363 0.51488 0.54868 0.58575 0.60069 0.63848 0.67955 0.76419 0.87481 0.89864 0.92900 0.93567 0.97467 0.98705 1.00487 1.04771 1.07178 1.09162 1.11011 1.11587 1.12731 1.15163 1.18805 1.21955 1.22621 1.27241 1.29654 1.33828 1.37291 22.39111 22.52801 22.55371 22.62164 22.63952 22.64834 22.68074 22.71253 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 C C C C C C C C H H H H H H H H H H H H H H -0.276413 -0.505677 -0.504757 0.570533 -0.537849 -0.383206 -0.774287 -0.674778 0.242788 0.239213 0.236677 0.228230 0.230541 0.202307 0.209177 0.201961 0.206197 0.220336 0.221916 0.206338 0.210804 0.229950 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C -0.033625 -0.029787 -0.045985 0.570533 -0.126365 0.024952 -0.332036 -0.027686 0.00000 -3.92536303e-02 -2.60924464e-01 3.03199722e-02 9.10810839e+01 -3.39730506e-01 9.07134322e+01 -3.14380094e+00 -2.16138479e+00 7.03597231e+01 -19.9308 -18.2144 0.0004 0.0005 0.0006 6.7681 24.9613 47.4001 111.5749 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 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|A|A|A 20.7038 47.3057 111.5145 170.3840 202.6271 241.1621 288.8906 368.5345 415.3795 470.5534 601.9456 682.0620 716.0206 774.6069 797.8204 819.9316 851.7187 878.9838 906.6516 909.8813 939.3973 954.1821 1037.7743 1053.1948 1066.7857 1070.7514 1086.5263 1094.1252 1096.7799 1166.2616 1194.1034 1220.8107 1244.5979 1258.5342 1314.2905 1340.8372 1383.6240 1390.1299 1427.2585 1439.6221 1457.2708 1466.6978 1474.4960 1475.1565 1486.1602 1657.6122 2961.2282 2975.2371 2981.3218 3020.4115 3035.6900 3070.2687 3077.8851 3086.6449 3090.4046 3092.7562 3105.1187 3190.8412 3192.3351 3209.8064 2.7094 2.6369 2.4520 1.4614 2.3185 1.8559 2.2156 2.0605 2.3184 2.4588 2.5494 1.8022 1.1877 1.2824 1.1444 1.3869 2.4715 1.6518 2.4465 2.2612 1.3843 1.8226 1.1962 1.5153 1.2669 1.5622 2.2087 1.5794 1.1891 1.4012 2.3201 1.3934 1.5481 1.2855 1.2881 1.4042 1.8947 1.2499 1.2251 1.0999 1.1046 1.3221 1.0647 1.0454 1.0692 5.2894 1.0605 1.0366 1.0601 1.1000 1.1002 1.0995 1.1000 1.0801 1.0647 1.0526 1.0653 1.1159 1.1148 1.1150 0.0007 0.0035 0.0180 0.0250 0.0561 0.0636 0.1089 0.1649 0.2357 0.3208 0.5443 0.4940 0.3588 0.4534 0.4292 0.5494 1.0563 0.7519 1.1849 1.1030 0.7198 0.9777 0.7590 0.9903 0.8495 1.0553 1.5363 1.1140 0.8428 1.1229 1.9491 1.2236 1.4129 1.1997 1.3110 1.4874 2.1371 1.4231 1.4703 1.3430 1.3821 1.6758 1.3639 1.3403 1.3913 8.5630 5.4792 5.4061 5.5518 5.9126 5.9738 6.1068 6.1400 6.0629 5.9911 5.9323 6.0515 6.6937 6.6939 6.7684 0.0626 0.0538 0.2259 0.0799 0.5588 0.9418 0.2564 2.1537 0.4049 0.8433 13.5843 0.8061 1.3592 2.3357 4.2385 15.2566 2.3949 2.4079 11.8469 4.1334 78.9764 2.7083 25.3320 0.6066 11.2137 3.6647 2.9496 5.1842 0.7456 1.4470 2.4949 1.1388 10.7156 1.1951 0.7365 0.8403 9.7963 14.1135 4.0968 12.8804 9.7293 1.8918 2.1778 15.5542 9.8294 28.6679 26.6555 41.1009 32.5450 16.8377 46.0967 55.3615 58.5427 21.0347 3.0784 26.0257 11.6444 10.3108 16.2226 28.2620 6 6 6 6 6 6 6 6 1 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