Gaussian 09 GINC-KIMIK2035 CBGUSER 000143380 EM64L-G09RevD.01 18-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 144.1284 0 1 AuxInfo=1/0/N:12,11,10,8,6,9,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s3;s4;s1;s2;s2;s5s7;s6s8;s3;s5;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31464.inp" -scrdir="/scratch/" chk=000143380.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 000143380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 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 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 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 2 3 6 7 8 4 11 5 13 9 12 10 14 9 15 10 16 17 18 19 20 21 22 23 24 1.4639 1.4542 1.3525 1.3371 1.4523 1.3472 1.5132 1.457 1.0917 1.3443 1.5123 1.4478 1.0796 1.4417 1.0899 1.3382 1.0776 1.0905 1.0779 1.0958 1.0957 1.0958 1.0956 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 2 2 3 1 1 7 1 1 4 3 3 5 4 4 9 1 1 10 2 2 9 2 2 10 5 5 7 6 6 8 3 3 3 19 19 20 5 5 5 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 6 6 7 8 8 4 11 11 5 13 13 9 12 12 10 14 14 9 15 15 10 16 16 7 17 17 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 129.7157 104.568 125.7162 128.1633 108.7088 123.1279 124.7635 116.8802 118.3563 131.2817 116.2745 112.4439 127.8148 113.2752 118.91 110.9399 127.3101 121.7501 128.0818 118.4398 113.4784 106.6491 126.4211 126.9298 130.1791 117.8001 112.0208 109.1342 124.3607 126.5051 112.4824 110.7311 110.7293 106.8769 106.8745 108.9648 112.4846 110.5518 110.5438 107.2536 107.2512 108.5919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 3 6 6 2 2 6 6 2 2 3 3 1 1 8 8 1 1 7 7 1 1 11 11 1 1 1 4 4 4 3 3 13 13 4 4 12 12 4 4 4 9 9 9 1 1 14 14 2 2 15 15 2 2 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 11 11 11 11 11 11 5 5 5 5 9 9 9 9 12 12 12 12 12 12 10 10 10 10 9 9 9 9 10 10 10 10 7 8 7 8 4 11 4 11 10 14 10 14 9 15 9 15 10 16 10 16 5 13 5 13 19 20 21 19 20 21 9 12 9 12 7 17 7 17 22 23 24 22 23 24 8 18 8 18 5 17 5 17 6 18 6 18 0.0997 -179.9087 -179.962 0.0296 -0.073 179.8914 -179.9995 -0.0351 -0.0185 -179.9694 179.9231 -0.0279 -0.006 179.9892 -179.9965 -0.0014 -0.0303 179.9904 179.9619 -0.0174 -0.0331 179.9864 -179.997 0.0226 -179.9752 60.514 -60.4687 -0.0085 -119.5193 119.498 0.0622 -179.9266 -179.9568 0.0544 0.0204 -179.9921 -179.9914 -0.0039 179.9913 60.1236 -60.1496 0.0014 -119.8663 119.8605 0.0001 -179.9795 179.9542 -0.0253 -0.0673 179.9446 179.9373 -0.0508 0.0187 179.9977 179.9979 -0.0231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4465 LenP2D= 15779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.05D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00591 0.00603 0.01437 0.01501 0.01533 0.01626 0.01886 0.01912 0.01951 0.02061 0.02132 0.02142 0.02181 0.02262 0.02383 0.02474 0.02615 0.07001 0.07017 0.07181 0.07243 0.12853 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16028 0.16210 0.21097 0.22271 0.22411 0.23431 0.24296 0.24746 0.25221 0.25594 0.28708 0.31080 0.31187 0.33730 0.34142 0.34148 0.34160 0.34169 0.34202 0.34285 0.34639 0.34780 0.34849 0.36087 0.36243 0.36288 0.36572 0.37295 0.37388 0.38802 0.50787 0.51448 0.54190 0.56567 0.56610 RFO step: Lambda=-2.77724279D-05 EMin= 5.91270948D-03 1 2 3 0.00170083 0.00000262 0.00000000 0.00000176 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 A41 A42 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.84574 2.68757 2.68710 2.65466 2.70319 2.67906 2.88399 2.69285 2.07983 2.67863 2.88763 2.70319 2.06141 2.67207 2.08000 2.67632 2.06418 2.07590 2.06649 2.08251 2.09099 2.09100 2.08339 2.09184 2.09183 2.22006 1.85740 2.20572 2.24195 1.86614 2.17510 2.21152 2.03847 2.03319 2.30434 1.99341 1.98543 2.22351 2.01536 2.04432 1.89817 2.19962 2.18540 2.25786 2.00845 2.01687 1.89255 2.17560 2.21503 2.24872 2.01683 2.01764 1.91052 2.17947 2.19320 1.94913 1.93497 1.93505 1.88908 1.88910 1.86355 1.95220 1.93690 1.93687 1.88496 1.88496 1.86462 -0.00001 -3.14155 -3.14147 0.00018 0.00011 3.14159 3.14155 -0.00016 -0.00009 3.14142 -3.14156 -0.00004 -0.00004 -3.14155 3.14149 -0.00002 -0.00020 3.14150 3.14145 -0.00004 -0.00013 3.14147 3.14157 -0.00001 -3.14149 1.03351 -1.03322 0.00001 -2.10818 2.10827 0.00003 -3.14149 -3.14157 0.00010 0.00006 -3.14156 3.14157 -0.00005 3.14148 1.03512 -1.03536 -0.00005 -2.10640 2.10630 -0.00003 -3.14157 -3.14154 0.00010 -0.00003 -3.14159 3.14149 -0.00007 0.00014 -3.14150 -3.14156 -0.00001 -0.00045 0.00066 0.00022 -0.00028 -0.00032 0.00004 -0.00022 0.00009 -0.00015 0.00013 -0.00023 -0.00070 -0.00012 0.00041 -0.00018 0.00020 -0.00029 -0.00016 -0.00042 0.00001 -0.00032 -0.00032 -0.00012 -0.00026 -0.00026 0.00092 -0.00049 -0.00043 -0.00052 0.00052 0.00000 -0.00040 0.00070 -0.00030 -0.00027 0.00010 0.00018 0.00003 0.00003 -0.00006 0.00031 -0.00022 -0.00009 -0.00011 0.00021 -0.00011 -0.00034 0.00077 -0.00043 0.00035 -0.00004 -0.00032 0.00000 0.00030 -0.00031 0.00018 -0.00003 -0.00004 -0.00018 -0.00018 0.00026 0.00008 -0.00002 -0.00002 -0.00010 -0.00010 0.00016 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00014 0.00000 0.00014 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00067 0.00035 0.00035 -0.00063 0.00049 0.00008 -0.00065 -0.00004 0.00052 0.00002 -0.00067 -0.00003 -0.00062 0.00001 0.00037 -0.00006 -0.00006 -0.00003 -0.00011 -0.00001 0.00000 -0.00008 -0.00002 -0.00002 0.00009 -0.00021 0.00012 -0.00018 0.00012 0.00005 0.00004 0.00017 -0.00021 0.00000 -0.00029 0.00029 -0.00003 0.00036 -0.00033 0.00008 -0.00034 0.00026 0.00012 -0.00040 0.00028 0.00002 0.00018 -0.00020 -0.00005 -0.00026 0.00030 -0.00001 0.00023 -0.00022 0.00004 0.00000 0.00000 0.00002 0.00002 -0.00008 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00006 0.00000 -0.00005 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00108 0.00195 0.00055 -0.00036 -0.00062 0.00019 -0.00069 0.00044 -0.00038 0.00033 -0.00065 -0.00158 -0.00027 0.00121 -0.00045 0.00057 -0.00070 -0.00040 -0.00106 0.00011 -0.00087 -0.00088 -0.00028 -0.00069 -0.00068 0.00352 -0.00183 -0.00169 -0.00211 0.00198 0.00013 -0.00144 0.00269 -0.00125 -0.00108 0.00035 0.00073 0.00019 0.00002 -0.00021 0.00114 -0.00096 -0.00018 -0.00061 0.00134 -0.00073 -0.00138 0.00428 -0.00290 0.00154 0.00008 -0.00162 0.00009 0.00178 -0.00187 0.00036 0.00014 0.00007 -0.00167 -0.00168 0.00281 0.00009 0.00005 0.00009 -0.00095 -0.00095 0.00169 0.00006 -0.00012 -0.00020 -0.00038 -0.00014 0.00002 0.00017 0.00032 0.00020 0.00022 -0.00006 -0.00004 0.00002 -0.00013 0.00023 0.00008 0.00042 0.00019 0.00025 0.00002 0.00011 0.00012 -0.00005 -0.00004 -0.00006 0.00173 -0.00190 0.00008 0.00187 -0.00176 0.00002 -0.00013 0.00001 -0.00014 -0.00007 -0.00004 0.00008 0.00011 0.00008 0.00119 -0.00101 -0.00005 0.00106 -0.00114 0.00006 -0.00008 0.00004 -0.00010 0.00001 -0.00002 0.00016 0.00013 -0.00030 -0.00017 -0.00007 0.00006 -0.00105 0.00128 0.00090 0.00000 -0.00125 0.00068 -0.00061 -0.00021 -0.00041 0.00085 -0.00064 -0.00225 -0.00030 0.00059 -0.00045 0.00094 -0.00076 -0.00046 -0.00109 0.00001 -0.00087 -0.00088 -0.00036 -0.00071 -0.00070 0.00361 -0.00203 -0.00158 -0.00229 0.00211 0.00018 -0.00140 0.00286 -0.00146 -0.00108 0.00007 0.00101 0.00016 0.00038 -0.00054 0.00122 -0.00130 0.00008 -0.00050 0.00094 -0.00045 -0.00136 0.00446 -0.00310 0.00150 -0.00018 -0.00132 0.00007 0.00202 -0.00209 0.00040 0.00013 0.00007 -0.00165 -0.00166 0.00273 0.00008 0.00008 0.00011 -0.00094 -0.00095 0.00163 0.00004 -0.00013 -0.00021 -0.00037 -0.00012 0.00002 0.00017 0.00032 0.00020 0.00022 -0.00005 -0.00003 0.00002 -0.00012 0.00021 0.00007 0.00041 0.00019 0.00025 0.00003 0.00011 0.00011 -0.00004 -0.00003 -0.00005 0.00168 -0.00185 0.00008 0.00181 -0.00171 0.00000 -0.00013 0.00000 -0.00014 -0.00007 -0.00003 0.00007 0.00011 0.00008 0.00117 -0.00100 -0.00004 0.00105 -0.00112 0.00006 -0.00008 0.00004 -0.00009 0.00002 -0.00001 0.00017 0.00013 -0.00030 -0.00017 -0.00007 0.00006 2.84469 2.68885 2.68800 2.65465 2.70194 2.67973 2.88337 2.69263 2.07942 2.67948 2.88700 2.70093 2.06111 2.67266 2.07956 2.67726 2.06342 2.07545 2.06540 2.08252 2.09012 2.09011 2.08303 2.09113 2.09113 2.22367 1.85537 2.20415 2.23966 1.86824 2.17528 2.21012 2.04133 2.03173 2.30326 1.99348 1.98644 2.22367 2.01574 2.04378 1.89939 2.19832 2.18548 2.25737 2.00939 2.01643 1.89119 2.18007 2.21193 2.25021 2.01665 2.01632 1.91059 2.18149 2.19111 1.94953 1.93510 1.93511 1.88743 1.88744 1.86628 1.95228 1.93698 1.93698 1.88401 1.88401 1.86625 0.00003 3.14151 3.14151 -0.00019 -0.00001 -3.14157 -3.14147 0.00016 0.00010 -3.14155 3.14158 -0.00007 -0.00002 3.14151 -3.14148 0.00005 0.00021 -3.14150 -3.14149 -0.00001 -0.00002 3.14158 3.14153 -0.00004 -3.14154 1.03520 -1.03507 0.00008 -2.10637 2.10655 0.00003 3.14157 -3.14158 -0.00004 -0.00001 3.14159 -3.14154 0.00006 3.14156 1.03629 -1.03636 -0.00009 -2.10535 2.10518 0.00003 3.14154 -3.14151 0.00000 0.00000 3.14158 -3.14153 0.00006 -0.00015 3.14152 3.14156 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000915 0.000237 0.008319 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.427453e-05 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 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 2 3 6 7 8 4 11 5 13 9 12 10 14 9 15 10 16 17 18 19 20 21 22 23 24 1.5059 1.4222 1.422 1.4048 1.4305 1.4177 1.5261 1.425 1.1006 1.4175 1.5281 1.4305 1.0908 1.414 1.1007 1.4162 1.0923 1.0985 1.0935 1.102 1.1065 1.1065 1.1025 1.107 1.107 -DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003 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 A40 A41 A42 2 2 3 1 1 7 1 1 4 3 3 5 4 4 9 1 1 10 2 2 9 2 2 10 5 5 7 6 6 8 3 3 3 19 19 20 5 5 5 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 6 6 7 8 8 4 11 11 5 13 13 9 12 12 10 14 14 9 15 15 10 16 16 7 17 17 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 127.1999 106.4214 126.3787 128.4543 106.9218 124.624 126.711 116.7959 116.4931 132.0292 114.2143 113.7565 127.3975 115.4717 117.1309 108.757 126.0288 125.2142 129.3661 115.0755 115.5584 108.4354 124.6527 126.9119 128.842 115.556 115.602 109.4645 124.8746 125.6609 111.6767 110.8658 110.8699 108.2363 108.2375 106.7736 111.8528 110.9759 110.9745 108.0001 108.0003 106.8349 -DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 3 6 6 2 2 6 6 2 2 3 3 1 1 8 8 1 1 7 7 1 1 11 11 1 1 1 4 4 4 3 3 13 13 4 4 12 12 4 4 4 9 9 9 1 1 14 14 2 2 15 15 2 2 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 11 11 11 11 11 11 5 5 5 5 9 9 9 9 12 12 12 12 12 12 10 10 10 10 9 9 9 9 10 10 10 7 8 7 8 4 11 4 11 10 14 10 14 9 15 9 15 10 16 10 16 5 13 5 13 19 20 21 19 20 21 9 12 9 12 7 17 7 17 22 23 24 22 23 24 8 18 8 18 5 17 5 17 6 18 6 -0.0005 180.0027 180.0071 0.0102 0.0065 -180.0001 -180.0025 -0.0091 -0.0053 -180.0098 180.0021 -0.0023 -0.002 180.0024 -180.0057 -0.0013 -0.0113 -180.0053 -180.0083 -0.0023 -0.0076 179.9929 179.9989 -0.0006 -179.9938 59.216 -59.1993 0.0003 -120.7898 120.7948 0.0016 180.0061 -179.999 0.0056 0.0036 180.0018 -180.001 -0.0028 179.9933 59.308 -59.322 -0.0026 -120.688 120.6821 -0.0016 180.0013 -179.9972 0.0057 -0.0015 180.0003 -180.006 -0.0042 0.0082 180.0054 180.0021 -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 = 0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,11,10,8,6,9,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s3;s4;s1;s2;s2;s5s7;s6s8;s3;s5;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.463901 0.000000 1.454181 2.641615 0.000000 2.482635 3.157776 1.347154 0.000000 3.139160 3.133782 2.554908 1.456983 0.000000 1.352549 2.229001 2.498081 3.732683 4.491600 0.000000 2.519870 1.337089 3.219989 3.168103 2.527108 3.534084 0.000000 2.369813 1.452288 3.793968 4.541230 4.581634 2.270914 2.453450 0.000000 3.130889 2.498827 3.170367 2.516262 1.344283 4.401759 1.441677 3.827214 0.000000 2.307625 2.239117 3.715855 4.778432 5.200672 1.447783 3.515050 1.338225 4.733324 0.000000 2.528679 3.946816 1.513205 2.457847 3.879620 2.938706 4.702370 4.841815 4.661028 4.372121 0.000000 4.610809 4.627944 3.798795 2.480142 1.512281 5.957407 3.862023 6.066817 2.461640 6.712582 4.876166 0.000000 3.434771 4.241304 2.075744 1.091705 2.128175 4.573645 4.227181 5.603555 3.401181 5.741150 2.573409 2.500422 0.000000 2.182886 3.289241 2.873918 4.213454 5.209245 1.079578 4.567615 3.284381 5.313671 2.215063 2.726987 6.601739 4.870842 0.000000 3.474338 2.088977 4.300912 4.227265 3.410721 4.296513 1.089931 2.662356 2.125660 3.934984 5.769574 4.567179 5.264838 5.368326 0.000000 3.411872 2.264642 4.802095 5.422150 5.243053 3.319943 2.834081 1.077582 4.275755 2.164463 5.909117 6.665568 6.505750 4.292149 2.602797 0.000000 4.190821 3.378522 4.246135 3.466582 2.088913 5.422824 2.108657 4.554933 1.090464 5.605595 5.722133 2.608801 4.214986 6.368709 2.284799 4.794124 0.000000 3.329398 3.291897 4.683828 5.811834 6.277937 2.240443 4.525498 2.160792 5.790717 1.077919 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S 1.17426 0.81376 0.75143 0.42886 0.93785 0.90026 0.81128 -0.07565 -0.18265 0.21691 1.17435 0.81371 0.76441 0.38640 0.94108 0.91678 0.76690 -0.10228 -0.33148 0.20236 1.17442 0.81377 0.76430 0.35514 0.94502 0.90694 0.72592 -0.10643 -0.15992 0.18382 1.17432 0.81388 0.74781 0.56246 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-0.0039 -0.0007 6.6345 14.3018 0.0050 4.9482 3.9769 -0.0019 0.0779 -0.6859 -0.0097 -0.0161 -1685.7365 -903.8619 -96.9590 5.4351 -0.0102 6.8343 -0.0375 0.0009 -0.0011 -434.7607 -338.3462 -187.5707 -0.0090 -0.0129 0.5552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,11,10,8,6,9,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s3;s4;s1;s2;s2;s5s7;s6s8;s3;s5;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.505901 0.000000 1.422199 2.622997 0.000000 2.538316 3.180756 1.417695 0.000000 3.222936 3.194068 2.597221 1.424992 0.000000 1.421951 2.345289 2.538410 3.859487 4.644409 0.000000 2.621513 1.404784 3.239546 3.169899 2.553959 3.715949 0.000000 2.359653 1.430465 3.741251 4.542601 4.621594 2.324250 2.510615 0.000000 3.239296 2.548060 3.235865 2.548203 1.417470 4.578162 1.413999 3.854073 0.000000 2.318683 2.309395 3.698074 4.842967 5.306612 1.430464 3.662177 1.416249 4.851658 0.000000 2.511715 3.960686 1.526139 2.503853 3.898144 2.961584 4.746646 4.826956 4.730019 4.365664 0.000000 4.715049 4.699369 3.886706 2.497703 1.528069 6.129693 3.881316 6.118318 2.513903 6.834508 4.935706 0.000000 3.462755 4.265301 2.121582 1.100601 2.122627 4.659448 4.245477 5.599847 3.464160 5.779732 2.575484 2.552817 0.000000 2.244243 3.407342 2.918971 4.333271 5.342478 1.090849 4.745390 3.371276 5.483505 2.244051 2.749752 6.755567 4.938444 0.000000 3.552404 2.120274 4.319772 4.250466 3.480526 4.440909 1.100690 2.690084 2.133974 4.049830 5.811260 4.632608 5.310601 5.517825 0.000000 3.416370 2.239707 4.758522 5.419458 5.276618 3.381533 2.861344 1.092317 4.275317 2.248805 5.906451 6.705222 6.504907 4.392364 2.592870 0.000000 4.319126 3.469801 4.312877 3.479611 2.135282 5.626304 2.132736 4.638953 1.098521 5.771773 5.786243 2.614356 4.256054 6.560613 2.363562 4.856488 0.000000 3.368777 3.364986 4.702733 5.905756 6.400147 2.242968 4.670916 2.237715 5.913030 1.093541 5.184478 7.928049 6.810005 2.684761 4.925692 2.709842 6.798579 0.000000 3.447847 4.798830 2.187686 2.577254 3.988037 4.052963 5.370347 5.803819 5.074709 5.442633 1.102017 4.711893 2.166581 3.833717 6.466052 6.863683 6.051420 6.283103 0.000000 2.810310 4.260967 2.180919 3.246253 4.577179 2.917366 5.177985 4.938853 5.302385 4.301967 1.106506 5.649518 3.354736 2.503479 6.194824 6.016082 6.366031 5.002918 1.789407 0.000000 2.810257 4.260942 2.180972 3.246328 4.577268 2.917303 5.178019 4.938740 5.302467 4.301875 1.106507 5.649654 3.354804 2.503498 6.194836 6.015951 6.366129 5.002818 1.789422 1.776341 0.000000 5.382751 5.074913 4.759624 3.441500 2.191941 6.802766 4.004004 6.434383 2.595795 7.329411 5.933067 1.102482 3.638428 7.532912 4.523006 6.861767 2.217826 8.413758 5.783936 6.621795 6.621960 0.000000 5.123244 5.262950 4.161925 2.793415 2.184349 6.498554 4.554587 6.675573 3.255655 7.297659 5.019850 1.106955 2.575385 7.035018 5.336402 7.311286 3.392426 8.381537 4.656882 5.597274 5.872722 1.787475 0.000000 5.123291 5.262938 4.162035 2.793491 2.184327 6.498644 4.554542 6.675525 3.255601 7.297697 5.019998 1.106951 2.575477 7.035178 5.336308 7.311188 3.392331 8.381586 4.657034 5.872756 5.597572 1.787474 1.777764 0.000000 1.5738004 0.7837211 0.5266557 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4451 LenP2D= 15695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.41D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -463.543516826808 -463.629164833368 -0.085648006560 -463.713871706210 -0.084706872841 -462.798512505594 0.915359200615 -463.658193503252 -0.859680997658 -463.776947198102 -0.118753694850 -463.778660601082 -0.001713402980 -463.778873427130 -0.000212826048 -463.778936399453 -0.000062972323 -463.778939882287 -0.000003482834 -463.779017525169 -0.000077642882 -463.779017616394 -0.000000091225 -463.779017582004 0.000000034391 -463.779017688808 -0.000000106804 -463.779017705687 -0.000000016880 -463.779017706132 -0.000000000444 -463.779017706149 -0.000000000017 -463.779017706133 0.000000000016 -463.779017706144 -0.000000000011 -463.779017706 19 4.622060243201e+02 -2.350248763215e+03 7.873315199004e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.45584735e-01 -1.34516771e-01 -6.74921998e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.033818643 -0.010323496 -0.000014168 0.023030702 0.004201289 -0.000044711 0.044072607 -0.000782035 -0.000015413 -0.044593645 0.021045520 -0.000007816 -0.017518716 -0.048674897 0.000031675 0.051787726 -0.023866794 -0.000007158 -0.047856795 0.024477068 -0.000006200 -0.031233041 0.032506344 0.000001644 0.029567197 0.047411648 0.000000043 0.027328190 -0.044874270 0.000033404 -0.002545025 -0.000225822 -0.000016794 -0.001784883 0.005148857 -0.000030960 -0.003440282 -0.004728820 -0.000003779 0.000686538 -0.009354325 0.000020982 0.003982826 0.005619363 -0.000000576 -0.000561894 0.009988773 -0.000006600 -0.006865620 0.002739953 -0.000005334 0.010444503 -0.001623015 0.000010067 -0.005760658 -0.000162101 0.000001932 0.006326444 -0.001894127 0.003483359 0.006305506 -0.001866466 -0.003439020 -0.000786606 0.005221869 0.000003286 -0.003378563 -0.004997066 0.003960602 -0.003387866 -0.004987452 -0.003948467 0.051787726 0.018124953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -463.800168233248 -463.800786042406 -0.000617809158 -463.800735640535 0.000050401871 -463.800799968297 -0.000064327762 -463.800800689549 -0.000000721253 -463.800802324887 -0.000001635338 -463.800860948711 -0.000058623824 -463.800861078840 -0.000000130130 -463.800861007399 0.000000071441 -463.800861153081 -0.000000145682 -463.800861165919 -0.000000012838 -463.800861167232 -0.000000001313 -463.800861167306 -0.000000000075 -463.800861167317 -0.000000000010 -463.800861167 14 4.612945342214e+02 -2.330275125161e+03 7.778633157016e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.930137 -9.930038 -9.917358 -9.907020 -9.906699 -9.904851 -9.903096 -9.897100 -9.894177 -9.893218 -9.882701 -9.882539 -0.789175 -0.752644 -0.724359 -0.688428 -0.631603 -0.624178 -0.619040 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111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S 1.17436 0.81378 0.75065 0.49544 0.92235 0.88675 0.79178 -0.10030 -0.18464 0.22368 1.17440 0.81383 0.75936 0.42825 0.92921 0.89430 0.76654 -0.08399 -0.32301 0.21227 1.17448 0.81380 0.76327 0.40829 0.93169 0.90577 0.71014 -0.11433 -0.13558 0.19613 1.17436 0.81394 0.74738 0.56755 0.91503 0.91508 0.78859 0.16483 0.18245 0.27674 1.17449 0.81394 0.76361 0.40360 0.89969 0.92449 0.72082 -0.13110 -0.29436 0.18998 1.17434 0.81410 0.74454 0.57215 0.89581 0.93058 0.79599 0.08387 0.15881 0.28619 1.17444 0.81392 0.75940 0.55822 0.93313 0.94526 0.71592 0.15478 0.13683 0.23641 1.17435 0.81413 0.74638 0.55011 0.89384 0.93108 0.79734 0.10130 0.19661 0.27944 1.17437 0.81403 0.74947 0.54450 0.91923 0.91640 0.78120 0.16987 0.12166 0.26871 1.17447 0.81413 0.75934 0.53345 0.94308 0.90310 0.73721 0.16062 -0.00585 0.25261 1.17419 0.81427 0.72302 0.73978 0.93857 0.86629 0.92642 0.25241 0.15751 0.22922 1.17420 0.81428 0.72363 0.74651 0.86660 0.93795 0.92344 0.14902 0.25561 0.23137 0.51683 0.28295 0.51643 0.23719 0.51601 0.25843 0.51437 0.23886 0.51683 0.27752 0.51529 0.25212 0.51332 0.25750 0.50688 0.25472 0.50688 0.25471 0.51229 0.26388 0.50726 0.25876 0.50726 0.25876 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 23 24 C C C C C C C C C C C C H H H H H H H H H H H H 0.226152 0.428841 0.346348 -0.545944 0.534844 -0.456381 -0.428311 -0.484583 -0.459448 -0.272160 -0.821701 -0.822617 0.200215 0.246376 0.225563 0.246769 0.205652 0.232593 0.229180 0.238404 0.238412 0.223836 0.233981 0.233981 0.00000 -7.26102378e-01 -1.92576564e-01 7.12375689e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8456 -0.4895 0.0002 1.9094 -63.3786 -61.8921 -76.9236 -0.6181 -0.0002 0.0010 4.0195 5.5060 -9.5255 -0.6181 -0.0002 0.0010 2.3846 13.6738 0.0321 4.6586 3.4713 0.0103 -0.7761 -0.9136 0.0097 -0.0019 -1736.5759 -919.8054 -99.3884 18.5008 0.0482 17.0002 -0.0344 0.0606 -0.0425 -445.8484 -353.7959 -192.5092 -0.0118 0.0133 6.1289 0 -463.8008612 9.303E-9 4.502E-4 2.9884057,4.093573,-7.0819787,-0.4595254,-0.0001178,0.0007073 C01 [X(C12H12)] -0.7261024 -0.1925766 0.0000712 @ -0.001142446 0.001441420 0.000023885 0.001168461 -0.000720799 -0.000019767 0.000468051 -0.001190851 -0.000016305 -0.000312319 -0.000324573 -0.000000437 -0.000269427 0.000060291 0.000010217 0.000582499 0.000757908 0.000000689 0.000715495 0.000226069 -0.000008691 -0.000975631 0.001158255 0.000016058 -0.000395272 -0.000212220 -0.000000341 0.000251629 -0.001244986 -0.000009543 0.000384616 0.000165358 0.000005924 0.000035389 -0.000371054 -0.000001995 0.000125712 0.000095058 0.000002119 -0.000104970 0.000089795 -0.000003684 -0.000184478 -0.000134123 0.000003133 0.000461527 -0.000469814 0.000001806 0.000210970 -0.000045562 0.000000246 -0.000410158 0.000291703 -0.000000356 0.000077976 -0.000152563 -0.000000735 -0.000440557 0.000068520 -0.000081927 -0.000442916 0.000073729 0.000082776 -0.000035730 -0.000138150 -0.000000544 0.000117714 0.000289031 -0.000104652 0.000113864 0.000287556 0.000102125 144.1284 AuxInfo=1/0/N:12,11,10,8,6,9,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s3;s4;s1;s2;s2;s5s7;s6s8;s3;s5;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000143380 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:12,11,10,8,6,9,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s3;s4;s1;s2;s2;s5s7;s6s8;s3;s5;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22708.inp" -scrdir="/scratch/" chk=000143380-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 000143380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 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 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| 0.001386 0.000446 0.014253 0.002922 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.974155e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 627.3164009317 144 336 144 42 42 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 24 24 24 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 0 0 144.1284 AuxInfo=1/0/N:12,11,10,8,6,9,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s3;s4;s1;s2;s2;s5s7;s6s8;s3;s5;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.505901 0.000000 1.422198 2.622996 0.000000 2.538316 3.180755 1.417695 0.000000 3.222936 3.194068 2.597221 1.424993 0.000000 1.421952 2.345290 2.538410 3.859487 4.644410 0.000000 2.621513 1.404785 3.239546 3.169900 2.553959 3.715950 0.000000 2.359653 1.430465 3.741251 4.542601 4.621594 2.324250 2.510615 0.000000 3.239296 2.548059 3.235865 2.548204 1.417470 4.578162 1.413999 3.854073 0.000000 2.318683 2.309395 3.698074 4.842967 5.306612 1.430465 3.662177 1.416249 4.851658 0.000000 2.511715 3.960686 1.526140 2.503853 3.898144 2.961584 4.746647 4.826956 4.730019 4.365665 0.000000 4.715049 4.699369 3.886706 2.497703 1.528069 6.129693 3.881316 6.118318 2.513903 6.834508 4.935706 0.000000 3.462755 4.265301 2.121582 1.100601 2.122627 4.659449 4.245477 5.599847 3.464161 5.779732 2.575484 2.552818 0.000000 2.244243 3.407341 2.918971 4.333272 5.342478 1.090849 4.745391 3.371276 5.483505 2.244052 2.749752 6.755567 4.938444 0.000000 3.552403 2.120274 4.319772 4.250466 3.480526 4.440909 1.100690 2.690083 2.133974 4.049830 5.811260 4.632608 5.310601 5.517825 0.000000 3.416370 2.239707 4.758521 5.419458 5.276618 3.381534 2.861343 1.092317 4.275316 2.248805 5.906452 6.705222 6.504907 4.392364 2.592870 0.000000 4.319126 3.469801 4.312877 3.479611 2.135282 5.626305 2.132736 4.638953 1.098521 5.771773 5.786243 2.614357 4.256054 6.560613 2.363561 4.856487 0.000000 3.368776 3.364986 4.702732 5.905756 6.400147 2.242968 4.670916 2.237715 5.913029 1.093541 5.184478 7.928049 6.810005 2.684761 4.925691 2.709842 6.798579 0.000000 3.447847 4.798829 2.187687 2.577254 3.988037 4.052963 5.370347 5.803820 5.074709 5.442633 1.102017 4.711893 2.166580 3.833717 6.466052 6.863683 6.051420 6.283103 0.000000 2.810310 4.260966 2.180919 3.246253 4.577179 2.917366 5.177985 4.938853 5.302386 4.301967 1.106506 5.649518 3.354736 2.503479 6.194823 6.016082 6.366032 5.002917 1.789407 0.000000 2.810258 4.260942 2.180972 3.246328 4.577268 2.917303 5.178020 4.938741 5.302467 4.301876 1.106507 5.649654 3.354804 2.503497 6.194835 6.015951 6.366130 5.002818 1.789422 1.776341 0.000000 5.382750 5.074912 4.759624 3.441500 2.191941 6.802767 4.004004 6.434382 2.595795 7.329411 5.933067 1.102482 3.638428 7.532912 4.523005 6.861767 2.217826 8.413757 5.783936 6.621796 6.621960 0.000000 5.123244 5.262950 4.161925 2.793415 2.184348 6.498555 4.554587 6.675573 3.255655 7.297659 5.019850 1.106955 2.575386 7.035018 5.336401 7.311286 3.392426 8.381537 4.656882 5.597274 5.872722 1.787475 0.000000 5.123290 5.262938 4.162035 2.793491 2.184327 6.498644 4.554542 6.675525 3.255601 7.297697 5.019998 1.106951 2.575477 7.035178 5.336307 7.311188 3.392331 8.381585 4.657033 5.872756 5.597572 1.787474 1.777764 0.000000 C12H12 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 0 0 144.1284 AuxInfo=1/0/N:12,11,10,8,6,9,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s3;s4;s1;s2;s2;s5s7;s6s8;s3;s5;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5738002 0.7837211 0.5266557 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= 4656 NPrTT= 23724 LenC2= 4451 LenP2D= 15695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.41D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -463.586995566544 -463.661796782949 -0.074801216405 -463.677049197762 -0.015252414813 -463.148253732508 0.528795465254 -463.753545704091 -0.605291971583 -463.798945590519 -0.045399886428 -463.800484817495 -0.001539226976 -463.800828129915 -0.000343312419 -463.800854102080 -0.000025972166 -463.800852232069 0.000001870011 -463.800851688856 0.000000543213 -463.800852462920 -0.000000774064 -463.800852447209 0.000000015711 -463.800852517391 -0.000000070182 -463.800852520164 -0.000000002773 -463.800852520315 -0.000000000151 -463.800852520321 -0.000000000005 -463.800852520331 -0.000000000010 -463.800852520 18 4.612945803442e+02 -2.330275198287e+03 7.778633644911e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033380. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.71D-15 1.33D-09 XBig12= 1.11D+03 2.29D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.71D-15 1.33D-09 XBig12= 2.79D+02 2.11D+00. 72 vectors produced by pass 2 Test12= 5.71D-15 1.33D-09 XBig12= 2.18D+00 2.00D-01. 72 vectors produced by pass 3 Test12= 5.71D-15 1.33D-09 XBig12= 4.83D-04 2.76D-03. 46 vectors produced by pass 4 Test12= 5.71D-15 1.33D-09 XBig12= 4.44D-08 2.32D-05. 8 vectors produced by pass 5 Test12= 5.71D-15 1.33D-09 XBig12= 2.06D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 5.71D-15 1.33D-09 XBig12= 1.38D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 344 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.939 -2.180 147.522 0.009 0.006 60.361 585.493 -6.303 316.065 0.029 0.015 93.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT911.400S 2017-07-19T10:55:28.000+02:00 -9.93013 -9.93003 -9.91736 -9.90702 -9.90670 -9.90484 -9.90309 -9.89710 -9.89418 -9.89321 -9.88270 -9.88254 -0.78918 -0.75264 -0.72436 -0.68843 -0.63160 -0.62418 -0.61904 -0.55736 -0.54236 -0.48742 -0.48062 -0.45966 -0.41846 -0.39897 -0.38541 -0.38146 -0.37246 -0.37180 -0.35309 -0.33787 -0.32716 -0.32631 -0.32282 -0.31917 -0.30592 -0.28517 -0.27743 -0.25309 -0.20029 -0.16885 -0.09054 -0.06166 0.03955 0.07099 0.08166 0.09153 0.09836 0.10184 0.11773 0.12895 0.13560 0.14535 0.14701 0.15170 0.15997 0.17000 0.17577 0.18009 0.18588 0.20081 0.21305 0.22637 0.23816 0.24084 0.25755 0.26209 0.27273 0.27966 0.29263 0.29604 0.31063 0.32075 0.32826 0.33914 0.34802 0.35259 0.35528 0.37725 0.38123 0.38202 0.38886 0.39278 0.39326 0.40301 0.42328 0.42922 0.43797 0.45047 0.46367 0.47619 0.47637 0.49280 0.50247 0.54779 0.55522 0.58910 0.59445 0.61545 0.64553 0.65099 0.65866 0.72178 0.74540 0.76532 0.80737 0.85383 0.88197 0.89051 0.91499 0.92992 0.96815 0.98964 0.99116 1.00882 1.03527 1.06086 1.07394 1.08176 1.09108 1.09719 1.14289 1.15824 1.20719 1.21958 1.25210 1.28382 1.33053 1.36611 1.42574 1.44134 22.28286 22.48715 22.56113 22.57131 22.60667 22.62602 22.63613 22.67173 22.70586 22.75642 22.76901 22.79949 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 23 24 C C C C C C C C C C C C H H H H H H H H H H H H 0.226272 0.428763 0.346405 -0.545927 0.534993 -0.456401 -0.428368 -0.484572 -0.459579 -0.272158 -0.821652 -0.822703 0.200213 0.246365 0.225574 0.246764 0.205638 0.232591 0.229164 0.238384 0.238392 0.223850 0.233996 0.233996 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.226272 0.428763 0.346405 -0.345714 0.534993 -0.210036 -0.202794 -0.237807 -0.253940 -0.039567 -0.115712 -0.130861 0.00000 -7.15538434e-01 2.29051784e-01 -7.11474831e-05 2.16939154e+02 -2.17999036e+00 1.47521931e+02 9.32625053e-03 6.08644876e-03 6.03613699e+01 -11.8687 -10.8496 -0.0006 -0.0003 0.0003 6.8590 51.9564 94.1388 120.8129 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 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