Gaussian 09 GINC-KIMIK2035 CBGUSER 000219741 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.10109999999997 0 1 AuxInfo=1/0/N:11,8,12,9,10,7,6,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.1,9.2,12.1/rA:20O1NNN2N1C3C3CC3C3CC2HHHHHHHH/rB:;;s2;;s2s3;s6;s2;s4s7;s1s3;s10;s5s7;s3;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30031.inp" -scrdir="/scratch/" chk=000219741.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 3 3 3 4 5 6 7 7 8 8 8 9 10 11 11 11 10 4 6 8 6 10 13 9 12 7 9 12 14 15 16 17 11 18 19 20 1.2125 1.3656 1.3969 1.4686 1.4119 1.4212 1.0263 1.3591 1.1583 1.422 1.4326 1.4056 1.1075 1.1038 1.1147 1.0802 1.4976 1.1008 1.0991 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 6 10 2 2 2 3 6 6 9 2 2 2 14 14 15 4 4 7 1 1 3 10 10 10 18 18 19 2 2 2 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 8 8 10 13 13 9 3 7 7 9 12 12 14 15 16 15 16 16 7 17 17 3 11 11 18 19 20 19 20 20 111.3273 120.1959 128.3594 124.9066 114.0238 119.6331 107.1054 126.8945 105.9628 126.9659 105.6006 127.0158 127.3822 110.5597 110.5079 110.5466 108.6195 108.1112 108.42 109.9778 122.8715 127.1506 121.3782 125.0763 113.5265 112.3403 113.219 109.9147 107.7422 106.4323 106.8225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 5 5 12 12 7 7 11 11 -1 -2 179.5551 estimate D2E/DX2|estimate D2E/DX2 180.2562 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 6 8 4 4 8 8 4 4 4 6 6 6 10 10 13 13 6 6 13 13 2 2 2 2 3 3 6 6 12 12 1 1 1 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 6 6 6 6 7 7 7 7 10 10 10 10 10 10 4 4 6 6 6 6 8 8 8 8 8 8 6 6 6 6 10 10 10 10 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 3 7 3 7 14 15 16 14 15 16 2 7 2 7 1 11 1 11 7 17 9 12 9 12 4 17 4 17 18 19 20 18 19 20 1.6677 178.0486 -176.9802 -1.5663 7.0096 -177.5765 3.1685 123.4579 -116.5108 178.8679 -60.8427 59.1886 -49.1088 136.4124 144.6956 -29.7833 8.084 -173.4239 173.5632 -7.9447 -1.0889 179.0432 0.8333 -179.5679 176.2429 -4.1583 0.1438 -179.9954 -179.4531 0.4078 -114.6283 123.0416 3.6771 66.9447 -55.3854 -174.7498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3698 LenP2D= 13103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.55D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00793 0.01087 0.01323 0.01519 0.01628 0.01724 0.01852 0.02146 0.03613 0.04103 0.04686 0.07207 0.07364 0.07485 0.07583 0.07825 0.09179 0.15334 0.15829 0.15894 0.15987 0.16069 0.16086 0.16281 0.16371 0.21757 0.22798 0.24598 0.24880 0.24976 0.25247 0.28697 0.31720 0.32194 0.32989 0.33129 0.33267 0.33668 0.33792 0.33922 0.36004 0.36595 0.38723 0.40811 0.41872 0.43366 0.44735 0.45124 0.47575 0.50432 0.53537 0.90422 1.21439 RFO step: Lambda=-2.79113920D-07. 1 2 3 0.00135150 0.00000150 0.00000000 0.00000081 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.38159 2.64923 2.60584 2.77282 2.65895 2.66728 1.93523 2.56950 2.26485 2.68581 2.70707 2.68296 2.07679 2.08648 2.08046 2.05537 2.87909 2.08982 2.08835 2.07678 1.95244 2.07311 2.25722 2.19647 2.01798 2.04594 1.82967 2.19582 1.86193 2.22373 1.83248 2.19153 2.25915 1.86536 1.92250 1.92249 1.91492 1.93774 1.90081 1.94805 2.09922 2.23589 2.13150 2.16504 1.98664 1.93333 1.94697 1.89853 1.88494 1.89540 1.90384 3.12893 3.14977 0.01880 -3.09455 -3.10172 -0.01921 0.00786 3.09037 0.10495 2.18426 -2.00182 -3.00275 -0.92344 1.17366 -0.90458 2.30828 2.47236 -0.59796 0.08833 -3.05228 2.99121 -0.14940 -0.01093 3.13749 0.01149 -3.13726 3.09276 -0.05599 -0.00017 3.13393 -3.13423 -0.00013 -2.00449 2.17835 0.07753 1.13610 -0.96425 -3.06507 -0.00003 -0.00007 0.00007 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00009 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00009 -0.00007 -0.00002 0.00003 0.00012 -0.00003 -0.00009 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00004 0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00002 -0.00006 -0.00001 -0.00004 0.00001 0.00009 0.00003 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00009 -0.00006 0.00004 -0.00002 -0.00005 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00002 0.00007 0.00010 -0.00004 -0.00003 0.00006 0.00005 0.00004 -0.00008 0.00002 -0.00006 0.00004 -0.00007 0.00010 -0.00009 -0.00006 0.00004 0.00008 -0.00005 0.00001 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00006 -0.00001 0.00001 0.00003 0.00002 0.00031 -0.00050 0.00052 0.00076 0.00000 0.00015 -0.00027 -0.00012 -0.00217 -0.00223 -0.00213 -0.00188 -0.00194 -0.00184 0.00069 0.00050 0.00057 0.00038 -0.00062 0.00027 -0.00050 0.00038 -0.00101 -0.00020 -0.00073 -0.00017 -0.00057 0.00000 0.00111 0.00022 0.00052 -0.00037 0.00034 0.00036 0.00038 -0.00057 -0.00054 -0.00053 -0.00005 -0.00032 0.00022 0.00011 -0.00010 -0.00009 -0.00001 -0.00002 -0.00005 -0.00005 0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00014 -0.00002 -0.00001 0.00002 0.00014 -0.00027 0.00012 0.00049 -0.00020 -0.00014 -0.00002 0.00049 -0.00015 -0.00034 0.00003 0.00027 -0.00029 -0.00001 -0.00015 0.00011 0.00010 0.00017 -0.00021 0.00001 0.00002 -0.00004 0.00017 -0.00005 -0.00011 -0.00008 0.00018 -0.00010 0.00008 -0.00004 -0.00005 0.00054 -0.00002 -0.00009 0.00039 0.00051 0.00056 -0.00004 0.00000 0.00144 0.00147 0.00118 0.00202 0.00205 0.00176 0.00109 0.00102 0.00034 0.00027 -0.00038 -0.00131 0.00037 -0.00056 -0.00043 -0.00017 -0.00077 -0.00016 -0.00069 -0.00008 0.00076 0.00048 0.00011 -0.00017 0.00006 -0.00011 -0.00009 0.00102 0.00085 0.00087 -0.00003 -0.00024 0.00016 0.00015 -0.00011 -0.00014 0.00000 -0.00002 -0.00006 -0.00001 0.00002 -0.00002 -0.00003 0.00003 -0.00003 -0.00002 0.00014 -0.00002 -0.00001 0.00000 0.00007 -0.00029 0.00020 0.00059 -0.00025 -0.00016 0.00003 0.00054 -0.00011 -0.00042 0.00004 0.00021 -0.00025 -0.00008 -0.00006 0.00002 0.00004 0.00022 -0.00013 -0.00004 0.00004 -0.00001 0.00018 -0.00009 -0.00008 -0.00007 0.00012 -0.00010 0.00009 0.00000 -0.00003 0.00085 -0.00052 0.00043 0.00115 0.00051 0.00071 -0.00031 -0.00011 -0.00073 -0.00076 -0.00095 0.00014 0.00011 -0.00008 0.00178 0.00151 0.00091 0.00065 -0.00100 -0.00105 -0.00013 -0.00018 -0.00143 -0.00037 -0.00150 -0.00033 -0.00125 -0.00008 0.00187 0.00070 0.00063 -0.00054 0.00040 0.00025 0.00029 0.00045 0.00030 0.00034 2.38157 2.64899 2.60600 2.77297 2.65884 2.66714 1.93523 2.56948 2.26478 2.68580 2.70709 2.68294 2.07676 2.08651 2.08043 2.05535 2.87922 2.08980 2.08834 2.07679 1.95251 2.07282 2.25742 2.19705 2.01774 2.04578 1.82971 2.19636 1.86182 2.22331 1.83253 2.19174 2.25890 1.86528 1.92245 1.92250 1.91496 1.93795 1.90067 1.94801 2.09926 2.23588 2.13168 2.16495 1.98655 1.93326 1.94709 1.89843 1.88503 1.89540 1.90380 3.12979 3.14925 0.01924 -3.09339 -3.10121 -0.01850 0.00755 3.09026 0.10422 2.18350 -2.00277 -3.00262 -0.92334 1.17358 -0.90280 2.30980 2.47327 -0.59731 0.08733 -3.05333 2.99108 -0.14958 -0.01236 3.13712 0.00999 -3.13758 3.09151 -0.05607 0.00170 3.13462 -3.13360 -0.00067 -2.00409 2.17860 0.07782 1.13655 -0.96395 -3.06473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000034 0.006074 0.001352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.224300e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 3 3 3 4 5 6 7 7 8 8 8 9 10 11 11 11 10 4 6 8 6 10 13 9 12 7 9 12 14 15 16 17 11 18 19 20 1.2603 1.4019 1.379 1.4673 1.4071 1.4115 1.0241 1.3597 1.1985 1.4213 1.4325 1.4198 1.099 1.1041 1.1009 1.0877 1.5235 1.1059 1.1051 1.099 -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 = -0.0001|-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 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 4 4 6 6 6 10 2 2 2 3 6 6 9 2 2 2 14 14 15 4 4 7 1 1 3 10 10 10 18 18 19 2 2 2 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 8 8 10 13 13 9 3 7 7 9 12 12 14 15 16 15 16 16 7 17 17 3 11 11 18 19 20 19 20 20 111.8665 118.7804 129.3291 125.8484 115.6219 117.2238 104.8325 125.8112 106.6808 127.4102 104.9935 125.5652 129.4398 106.8773 110.1513 110.1504 109.7168 111.0242 108.9081 111.615 120.2765 128.1072 122.1262 124.0478 113.826 110.7717 111.5534 108.7779 107.9991 108.5985 109.0818 -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 = 0.0|-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 = 0.0001|-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 A32 5 12 7 11 -1 179.2747 -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 6 8 4 4 8 8 4 4 4 6 6 6 10 10 13 13 6 6 13 13 2 2 2 2 3 3 6 6 12 12 1 1 1 3 3 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 6 6 6 6 7 7 7 7 10 10 10 10 10 4 4 6 6 6 6 8 8 8 8 8 8 6 6 6 6 10 10 10 10 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 9 9 3 7 3 7 14 15 16 14 15 16 2 7 2 7 1 11 1 11 7 17 9 12 9 12 4 17 4 17 18 19 20 18 19 1.0773 -177.3044 -177.7157 -1.1009 0.4506 177.0654 6.0133 125.149 -114.6959 -172.0451 -52.9094 67.2457 -51.8286 132.255 141.6559 -34.2606 5.0607 -174.883 171.3839 -8.5598 -0.6263 179.7649 0.6584 -179.7516 177.2022 -3.2078 -0.0099 179.5607 -179.5782 -0.0075 -114.8488 124.8101 4.4421 65.0937 -55.2474 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.10109999999997 AuxInfo=1/0/N:11,8,12,9,10,7,6,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.1,9.2,12.1/rA:20O1NNN2N1C3C3CC3C3CC2HHHHHHHH/rB:;;s2;;s2s3;s6;s2;s4s7;s1s3;s10;s5s7;s3;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.087941 0.000000 2.298785 2.512565 0.000000 4.331319 1.365627 3.643675 0.000000 5.813828 4.764590 3.919136 4.788192 0.000000 2.867273 1.396908 1.411913 2.281205 3.600477 0.000000 4.146427 2.250752 2.535763 2.286898 2.563845 1.421965 0.000000 2.825809 1.468556 3.159073 2.457430 6.142555 2.579577 3.691527 0.000000 4.841547 2.191795 3.652217 1.359114 3.620363 2.273748 1.432578 3.586671 0.000000 1.212473 3.207601 1.421214 4.479431 5.073895 2.511951 3.749082 3.309345 4.732600 0.000000 2.408299 4.636381 2.441703 5.905119 5.653464 3.791687 4.888409 4.689796 6.036980 1.497611 0.000000 4.969747 3.621149 3.118280 3.646386 1.158303 2.530640 1.405567 5.022730 2.544191 4.343893 5.170891 0.000000 3.202522 3.310034 1.026323 4.287906 3.463770 2.055900 2.743932 4.078452 4.038911 2.124995 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13243 0.85925 0.97130 0.83909 1.22891 1.11203 1.07791 0.37356 0.38355 0.23386 1.15928 0.83093 0.84175 0.69058 0.94634 0.99653 1.10384 0.11909 0.10643 0.33189 1.15915 0.83113 0.82389 0.73229 0.99507 1.10290 1.02106 0.20445 0.34274 0.22540 1.16000 0.83010 0.90887 0.79274 1.02817 0.86694 0.94664 0.20112 0.01103 0.27669 1.16034 0.82968 0.94367 0.75126 0.92100 0.92539 0.89949 0.18638 0.18201 0.21154 1.17429 0.81424 0.76042 0.25268 0.80823 0.88596 0.87595 -0.04805 -0.01566 0.15635 1.17415 0.81416 0.74299 0.40188 0.90934 0.87644 0.90052 -0.06899 -0.04580 0.21658 1.17422 0.81440 0.73548 0.71112 0.98700 0.77608 0.93518 0.21482 0.08218 0.19107 1.17436 0.81415 0.76709 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AuxInfo=1/0/N:11,8,12,9,10,7,6,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.1,9.2,12.1/rA:20O1NNN2N1C3C3CC3C3CC2HHHHHHHH/rB:;;s2;;s2s3;s6;s2;s4s7;s1s3;s10;s5s7;s3;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.138194 0.000000 2.339332 2.480296 0.000000 4.387147 1.401913 3.658379 0.000000 5.772356 4.799900 3.921981 4.874072 0.000000 2.908249 1.378952 1.407055 2.303664 3.628535 0.000000 4.145994 2.246469 2.535671 2.309979 2.618197 1.421267 0.000000 2.991251 1.467315 3.132207 2.469639 6.172800 2.572785 3.689111 0.000000 4.838990 2.188645 3.641177 1.359723 3.702439 2.263974 1.432521 3.576705 0.000000 1.260285 3.197311 1.411462 4.502536 5.022739 2.509622 3.729946 3.352311 4.712070 0.000000 2.461623 4.638119 2.459837 5.948772 5.617014 3.812807 4.902316 4.715948 6.046919 1.523548 0.000000 4.927538 3.621383 3.102726 3.689356 1.198506 2.526463 1.419762 5.021648 2.579129 4.289822 5.146710 0.000000 3.223908 3.283463 1.024079 4.320816 3.511905 2.067548 2.786795 4.021334 4.065531 2.088888 2.547280 2.931455 0.000000 3.990537 2.072948 4.163468 2.470574 6.856055 3.397485 4.267478 1.098988 3.782748 4.443206 5.811642 5.669137 5.017694 0.000000 3.220697 2.118568 3.080221 3.227129 6.417059 2.878515 4.103719 1.104117 4.197128 3.305326 4.435138 5.327537 3.819260 1.801552 0.000000 2.291702 2.116136 3.256064 3.161847 6.517764 2.958774 4.160295 1.100931 4.186240 3.024950 4.383016 5.411687 4.244095 1.813274 1.794138 0.000000 5.872876 3.225503 4.676736 2.126756 3.952265 3.327931 2.271169 4.542186 1.087655 5.764566 7.076433 3.015298 5.014863 4.582240 5.189621 5.161828 0.000000 3.152551 5.157555 2.791341 6.355939 5.136698 4.111795 4.944964 5.490623 6.224750 2.176980 1.105886 4.886328 2.605273 6.586609 5.302145 5.194089 7.182137 0.000000 3.211891 4.897373 2.731133 6.227878 5.915991 4.109264 5.216325 4.894105 6.353229 2.186211 1.105106 5.461417 2.584998 5.965067 4.373595 4.742640 7.388931 1.788720 0.000000 2.584192 5.286505 3.379198 6.623872 6.596144 4.637299 5.792198 5.137886 6.849335 2.146374 1.098986 6.110449 3.615720 6.199938 4.885874 4.602540 7.890611 1.790528 1.795303 0.000000 1.1844056 0.8128816 0.5101828 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3696 LenP2D= 13079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.62D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -564.792813172051 -564.672299117227 0.120514054825 -564.959874851314 -0.287575734087 -564.983767436644 -0.023892585330 -565.014181192263 -0.030413755619 -565.019889952987 -0.005708760724 -565.020426857069 -0.000536904083 -565.020479401786 -0.000052544716 -565.020486749034 -0.000007347248 -565.020487878328 -0.000001129294 -565.020463035457 0.000024842871 -565.020463087092 -0.000000051635 -565.020463099858 -0.000000012766 -565.020463163168 -0.000000063310 -565.020463167459 -0.000000004291 -565.020463167853 -0.000000000393 -565.020463167891 -0.000000000038 -565.020463167900 -0.000000000009 -565.020463168 18 5.627942261038e+02 -2.637310246349e+03 8.495213403877e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86346295e-01 1.65929286e+00 -3.55164647e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022565283 0.012731387 0.063321707 -0.021300997 0.005128082 -0.000544107 0.004369157 -0.004805406 -0.000118805 0.025477734 -0.013092183 0.004027828 -0.055442668 -0.057349143 -0.039618056 0.002585501 0.002008021 -0.000515127 0.007125729 0.006414518 0.004399446 0.002735972 0.008050340 0.010743161 -0.009081602 0.011752020 0.000560478 -0.015586745 -0.017289540 -0.059930120 -0.018382727 0.010761310 0.001907628 0.045274651 0.051301339 0.034004823 -0.002007957 0.002701863 0.002862381 -0.002700692 -0.006633051 -0.006293169 -0.000845628 -0.000504437 -0.000688618 0.004436172 -0.002481204 -0.009139490 0.005159543 -0.002405023 0.001030735 -0.000067964 -0.004209390 -0.001493023 0.002350508 -0.000100612 -0.004470419 0.003336731 -0.001978892 -0.000047255 0.063321707 0.020513203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -565.031225086905 -565.031245347497 -0.000020260592 -565.031242747530 0.000002599968 -565.031245605005 -0.000002857475 -565.031234056016 0.000011548989 -565.031234141599 -0.000000085584 -565.031234101967 0.000000039632 -565.031234189673 -0.000000087706 -565.031234201383 -0.000000011709 -565.031234201556 -0.000000000174 -565.031234201603 -0.000000000047 -565.031234201607 -0.000000000004 -565.031234202 12 5.624078418569e+02 -2.629093520810e+03 8.456285777649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 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 -18.768818 -14.103393 -14.075205 -14.045105 -14.022283 -10.039239 -10.013785 -9.959770 -9.955930 -9.949738 -9.944582 -9.926921 -0.995829 -0.979642 -0.891062 -0.842963 -0.795929 -0.754500 -0.699660 -0.671234 -0.603572 -0.597417 -0.542776 -0.532410 -0.480448 -0.461266 -0.448954 -0.430589 -0.425380 -0.409674 -0.387390 -0.377480 -0.375179 -0.370695 -0.351192 -0.326351 -0.311167 -0.308966 -0.292182 -0.259997 -0.244444 -0.236607 -0.225785 -0.076977 -0.047418 -0.039195 -0.031750 0.027399 0.066652 0.075494 0.081880 0.088565 0.096404 0.107475 0.114138 0.128460 0.139346 0.154222 0.161907 0.164710 0.171822 0.182622 0.200891 0.209946 0.231173 0.236881 0.247319 0.252823 0.265314 0.271792 0.280339 0.286541 0.300251 0.305409 0.323453 0.345331 0.354919 0.365844 0.378380 0.387041 0.400882 0.417285 0.430660 0.440373 0.469044 0.472366 0.484277 0.506758 0.520079 0.542939 0.554130 0.599987 0.610121 0.618560 0.628605 0.639777 0.669965 0.675553 0.746506 0.763059 0.787059 0.793667 0.833656 0.847150 0.878667 0.891417 0.912017 0.936267 0.977921 1.024339 1.031232 1.050479 1.065176 1.073876 1.104508 1.140374 1.143404 1.181346 1.226406 1.341881 1.368041 1.413207 1.461934 1.651209 22.287643 22.385911 22.527993 22.553466 22.586096 22.613231 22.678031 31.408934 31.463965 31.480485 31.487070 41.518503 29.117220 22.045562 22.045054 22.048616 22.048169 15.958860 15.956400 15.948385 15.954002 15.954155 15.956521 15.954802 1.992173 2.389090 2.151327 2.213230 1.887102 1.857555 1.580956 1.628669 1.689155 1.698759 1.538258 1.564989 1.679213 1.547722 1.255127 1.356352 1.301256 1.333720 1.505376 1.116348 1.386530 1.712137 1.415801 1.378830 1.873119 1.649439 1.861688 1.935131 1.637833 2.313764 1.765527 1.982659 1.908967 2.044657 1.838329 1.482986 1.771316 1.863031 1.425392 1.913236 1.167044 1.442906 1.359300 1.165794 1.601698 1.170987 1.392368 1.104172 1.839968 1.942605 1.131989 1.308878 2.046135 1.226996 1.356370 1.508843 1.764572 1.799425 1.624926 1.753596 2.051944 1.593790 1.307644 1.729857 2.272975 1.767069 1.844456 2.388509 2.012822 1.688342 2.316812 2.475416 2.894542 1.638965 3.058940 2.486254 2.012787 2.025170 2.165083 1.991481 1.884630 2.233821 2.109138 1.981987 2.128482 2.605112 2.363219 2.567531 2.673256 2.642976 2.977034 3.707878 2.973379 3.256138 3.097730 2.844885 2.681190 2.548820 2.704875 3.081213 2.781851 2.858233 2.749664 2.833442 2.837545 2.709810 2.635744 3.835017 3.804343 3.867161 4.014014 5.077125 57.413697 57.406397 57.393744 57.403231 57.387624 57.408130 57.389724 80.090310 80.068664 80.053725 80.060653 105.846334 5.624078418569D+02 PT1266.900S 2017-11-27T19:18:30.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N N C C C C C C C H H H H H H H H -0.211890 -0.126671 -0.438063 -0.022311 -0.010755 0.335584 0.078734 -0.621553 -0.389429 0.257577 -0.811661 -0.222786 0.338136 0.257742 0.230145 0.300212 0.286220 0.255748 0.247318 0.267702 0.00000 -10.03924 -10.01379 -9.95977 -9.95593 -9.94974 -9.94458 -9.92692 -0.99583 -0.97964 -0.89106 -0.84296 -0.79593 -0.75450 -0.69966 -0.67123 -0.60357 -0.59742 -0.54278 -0.53241 -0.48045 -0.46127 -0.44895 -0.43059 -0.42538 -0.40967 -0.38739 -0.37748 -0.37518 -0.37069 -0.35119 -0.32635 -0.31117 -0.30897 -0.29218 -0.26000 -0.24444 -0.23661 -0.22578 -0.07698 -0.04742 -0.03919 -0.03175 0.02740 0.06665 0.07549 0.08188 0.08857 0.09640 0.10747 0.11414 0.12846 0.13935 0.15422 0.16191 0.16471 0.17182 0.18262 0.20089 0.20995 0.23117 0.23688 0.24732 0.25282 0.26531 0.27179 0.28034 0.28654 0.30025 0.30541 0.32345 0.34533 0.35492 0.36584 0.37838 0.38704 0.40088 0.41728 0.43066 0.44037 0.46904 0.47237 0.48428 0.50676 0.52008 0.54294 0.55413 0.59999 0.61012 0.61856 0.62861 0.63978 0.66997 0.67555 0.74651 0.76306 0.78706 0.79367 0.83366 0.84715 0.87867 0.89142 0.91202 0.93627 0.97792 1.02434 1.03123 1.05048 1.06518 1.07388 1.10451 1.14037 1.14340 1.18135 1.22641 1.34188 1.36804 1.41321 1.46193 1.65121 22.28764 22.38591 22.52799 22.55347 22.58610 22.61323 22.67803 31.40893 31.46396 31.48048 31.48707 41.51850 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 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|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 -18.76882 -14.10339 -14.07521 -14.04510 -14.02228 -10.03924 -10.01379 -9.95977 -9.95593 -9.94974 -9.94458 -9.92692 -0.99583 -0.97964 -0.89106 -0.84296 -0.79593 -0.75450 -0.69966 -0.67123 -0.60357 -0.59742 -0.54278 -0.53241 -0.48045 -0.46127 -0.44895 -0.43059 -0.42538 -0.40967 -0.38739 -0.37748 -0.37518 -0.37069 -0.35119 -0.32635 -0.31117 -0.30897 -0.29218 -0.26000 -0.24444 -0.23661 -0.22578 -0.07698 -0.04742 -0.03919 -0.03175 0.02740 0.06665 0.07549 0.08188 0.08857 0.09640 0.10747 0.11414 0.12846 0.13935 0.15422 0.16191 0.16471 0.17182 0.18262 0.20089 0.20995 0.23117 0.23688 0.24732 0.25282 0.26531 0.27179 0.28034 0.28654 0.30025 0.30541 0.32345 0.34533 0.35492 0.36584 0.37838 0.38704 0.40088 0.41728 0.43066 0.44037 0.46904 0.47237 0.48428 0.50676 0.52008 0.54294 0.55413 0.59999 0.61012 0.61856 0.62861 0.63978 0.66997 0.67555 0.74651 0.76306 0.78706 0.79367 0.83366 0.84715 0.87867 0.89142 0.91202 0.93627 0.97792 1.02434 1.03123 1.05048 1.06518 1.07388 1.10451 1.14037 1.14340 1.18135 1.22641 1.34188 1.36804 1.41321 1.46193 1.65121 22.28764 22.38591 22.52799 22.55347 22.58610 22.61323 22.67803 31.40893 31.46396 31.48048 31.48707 41.51850 0.58056 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04830 -0.09598 0.05529 -0.00417 -0.00370 -0.02074 0.02304 -0.00266 -0.00339 0.02349 0.01847 0.01831 0.00204 0.03532 -0.00132 -0.01434 -0.00578 0.00969 0.03021 0.00535 0.01856 -0.03875 -0.00329 0.00446 -0.00059 0.00046 0.00112 0.00131 -0.00190 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0.20083 0.35224 0.20635 1.16012 0.82998 0.91712 0.80802 1.00057 0.86015 0.94713 0.19931 0.02235 0.28118 1.16044 0.82963 0.95106 0.77482 0.91143 0.89812 0.89316 0.19721 0.19520 0.22442 1.17427 0.81424 0.76202 0.23418 0.81432 0.89266 0.87152 -0.04854 -0.01782 0.14446 1.17417 0.81417 0.74349 0.40323 0.90470 0.87274 0.90106 -0.07819 -0.04418 0.21032 1.17422 0.81438 0.73893 0.70630 0.98424 0.76997 0.94881 0.20694 0.07711 0.18973 1.17438 0.81414 0.76839 0.52853 0.88711 0.90545 0.80688 0.14678 0.14394 0.20065 1.17461 0.81415 0.79681 0.25070 0.86351 0.76532 0.82739 0.07325 0.13584 0.06038 1.17417 0.81431 0.72458 0.72505 0.87565 0.92667 0.94275 0.15715 0.20968 0.23826 1.17457 0.81369 0.78412 0.30034 0.85634 0.85439 0.82704 0.21412 0.20049 0.19498 0.48919 0.17052 0.50692 0.23441 0.50932 0.26168 0.50248 0.20281 0.50967 0.20698 0.50312 0.24554 0.50449 0.25477 0.50426 0.22417 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N N C C C C C C C H H H H H H H H -0.241426 -0.141951 -0.424875 -0.025943 -0.035491 0.358695 0.098485 -0.610626 -0.376251 0.238048 -0.788268 -0.220074 0.340290 0.258669 0.229001 0.294710 0.283355 0.251339 0.240741 0.271571 0.00000 -2.79103681e-01 1.69632079e+00 -5.47263993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7094 4.3116 -1.3910 4.5857 -67.0102 -71.8250 -77.8870 -6.9630 0.6955 -9.5156 5.2306 0.4157 -5.6463 -6.9630 0.6955 -9.5156 -63.0685 -13.2677 13.7417 16.0839 1.9957 2.7977 -1.5697 -6.5247 20.1955 21.3224 -1246.7516 -1284.8093 -462.4004 100.7937 -58.6336 78.1136 -317.7325 -35.9014 -295.9796 -354.8086 -289.3358 -334.1531 -77.6733 -32.1898 42.2423 0 -565.0312342 9.459E-9 5.231E-5 3.8887964,0.3090985,-4.1978949,-5.1768562,0.5170637,-7.0746393 C01 [X(C7H8N4O1)] -0.2791037 1.6963208 -0.547264 @ -0.000041385 0.000008349 -0.000014300 0.000087908 -0.000079039 0.000042181 -0.000070449 -0.000001203 0.000017597 -0.000110718 0.000008896 0.000124306 0.000067328 0.000037819 0.000051800 0.000037757 0.000085608 -0.000117885 -0.000071314 -0.000030841 0.000139591 0.000026352 0.000019807 0.000007352 0.000080272 0.000048708 -0.000163136 0.000051673 -0.000019803 0.000010550 0.000038058 -0.000006582 -0.000043778 -0.000065914 -0.000053680 -0.000050425 0.000011452 -0.000033020 0.000012967 -0.000009274 -0.000005378 -0.000002569 -0.000008762 0.000002916 0.000000445 0.000020651 0.000002666 -0.000013874 -0.000001643 -0.000004709 -0.000020046 -0.000012751 0.000003215 0.000010203 -0.000021219 0.000007816 0.000002146 -0.000008021 0.000008455 0.000006877 156.10109999999997 AuxInfo=1/0/N:11,8,12,9,10,7,6,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.1,9.2,12.1/rA:20O1NNN2N1C3C3CC3C3CC2HHHHHHHH/rB:;;s2;;s2s3;s6;s2;s4s7;s1s3;s10;s5s7;s3;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000219741 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.10109999999997 0 1 AuxInfo=1/0/N:11,8,12,9,10,7,6,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.1,9.2,12.1/rA:20O1NNN2N1C3C3CC3C3CC2HHHHHHHH/rB:;;s2;;s2s3;s6;s2;s4s7;s1s3;s10;s5s7;s3;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23507.inp" -scrdir="/scratch/" chk=000219741-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000184 0.000059 0.039725 0.009559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.101491e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.0258819019 136 320 136 43 43 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.10109999999997 AuxInfo=1/0/N:11,8,12,9,10,7,6,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.1,9.2,12.1/rA:20O1NNN2N1C3C3CC3C3CC2HHHHHHHH/rB:;;s2;;s2s3;s6;s2;s4s7;s1s3;s10;s5s7;s3;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.138193 0.000000 2.339332 2.480295 0.000000 4.387147 1.401913 3.658378 0.000000 5.772356 4.799901 3.921981 4.874073 0.000000 2.908248 1.378952 1.407054 2.303664 3.628535 0.000000 4.145993 2.246469 2.535670 2.309979 2.618198 1.421267 0.000000 2.991251 1.467315 3.132207 2.469639 6.172800 2.572785 3.689111 0.000000 4.838989 2.188645 3.641176 1.359724 3.702439 2.263974 1.432521 3.576705 0.000000 1.260286 3.197311 1.411462 4.502536 5.022740 2.509622 3.729946 3.352312 4.712070 0.000000 2.461623 4.638118 2.459837 5.948772 5.617015 3.812807 4.902316 4.715948 6.046918 1.523547 0.000000 4.927538 3.621383 3.102726 3.689355 1.198507 2.526463 1.419762 5.021648 2.579128 4.289822 5.146710 0.000000 3.223908 3.283463 1.024079 4.320816 3.511906 2.067547 2.786794 4.021333 4.065530 2.088887 2.547279 2.931455 0.000000 3.990537 2.072948 4.163468 2.470574 6.856056 3.397485 4.267477 1.098988 3.782748 4.443206 5.811642 5.669137 5.017693 0.000000 3.220697 2.118568 3.080222 3.227129 6.417060 2.878516 4.103719 1.104117 4.197128 3.305326 4.435138 5.327537 3.819260 1.801552 0.000000 2.291703 2.116136 3.256065 3.161847 6.517764 2.958774 4.160295 1.100931 4.186240 3.024950 4.383016 5.411687 4.244095 1.813274 1.794137 0.000000 5.872877 3.225503 4.676736 2.126757 3.952266 3.327931 2.271170 4.542186 1.087656 5.764566 7.076433 3.015298 5.014863 4.582240 5.189622 5.161828 0.000000 3.152551 5.157554 2.791341 6.355938 5.136698 4.111794 4.944963 5.490622 6.224750 2.176979 1.105886 4.886328 2.605273 6.586609 5.302145 5.194088 7.182137 0.000000 3.211891 4.897373 2.731133 6.227878 5.915991 4.109264 5.216325 4.894105 6.353229 2.186211 1.105105 5.461417 2.584998 5.965066 4.373595 4.742640 7.388931 1.788719 0.000000 2.584191 5.286504 3.379198 6.623871 6.596144 4.637298 5.792197 5.137886 6.849334 2.146374 1.098986 6.110449 3.615720 6.199938 4.885873 4.602539 7.890611 1.790528 1.795302 0.000000 C7H8N4O 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 0 156.10109999999997 AuxInfo=1/0/N:11,8,12,9,10,7,6,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.1,9.2,12.1/rA:20O1NNN2N1C3C3CC3C3CC2HHHHHHHH/rB:;;s2;;s2s3;s6;s2;s4s7;s1s3;s10;s5s7;s3;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.1844056 0.8128817 0.5101828 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= 3916 NPrTT= 20376 LenC2= 3696 LenP2D= 13079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.62D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -564.802694276907 -564.623252388901 0.179441888005 -564.965124567067 -0.341872178166 -564.992672532608 -0.027547965541 -565.023462515623 -0.030789983015 -565.030428039591 -0.006965523968 -565.031135141244 -0.000707101653 -565.031248586015 -0.000113444770 -565.031256758125 -0.000008172110 -565.031258453976 -0.000001695851 -565.031215841154 0.000042612822 -565.031215832029 0.000000009125 -565.031215951175 -0.000000119147 -565.031216013351 -0.000000062176 -565.031216023086 -0.000000009736 -565.031216023915 -0.000000000828 -565.031216024017 -0.000000000102 -565.031216024035 -0.000000000018 -565.031216024028 0.000000000007 -565.031216024 19 5.624079529696e+02 -2.629093837153e+03 8.456287862574e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.35D-15 1.59D-09 XBig12= 2.65D+02 1.03D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 1.91D+02 2.89D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 1.13D+00 1.13D-01. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 4.10D-04 3.19D-03. 44 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 9.28D-08 4.88D-05. 5 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 1.61D-11 4.72D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 2.92D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.663 -6.648 128.422 -2.381 -3.828 59.657 209.765 -27.820 276.834 1.325 -18.017 104.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT610.600S 2017-11-27T19:21:08.000+01:00 -18.76880 -14.10339 -14.07520 -14.04511 -14.02228 -10.03923 -10.01378 -9.95977 -9.95593 -9.94973 -9.94458 -9.92692 -0.99583 -0.97964 -0.89106 -0.84296 -0.79593 -0.75450 -0.69966 -0.67123 -0.60357 -0.59741 -0.54277 -0.53241 -0.48045 -0.46126 -0.44895 -0.43059 -0.42538 -0.40968 -0.38739 -0.37748 -0.37518 -0.37069 -0.35119 -0.32635 -0.31117 -0.30897 -0.29218 -0.26000 -0.24444 -0.23660 -0.22578 -0.07697 -0.04741 -0.03920 -0.03175 0.02741 0.06665 0.07550 0.08188 0.08857 0.09643 0.10747 0.11415 0.12846 0.13936 0.15422 0.16191 0.16472 0.17181 0.18263 0.20093 0.20996 0.23118 0.23690 0.24734 0.25280 0.26532 0.27180 0.28036 0.28654 0.30026 0.30544 0.32343 0.34533 0.35493 0.36589 0.37842 0.38706 0.40088 0.41735 0.43066 0.44037 0.46904 0.47237 0.48429 0.50677 0.52009 0.54294 0.55416 0.59996 0.61013 0.61856 0.62858 0.63976 0.66997 0.67555 0.74649 0.76307 0.78706 0.79366 0.83366 0.84715 0.87868 0.89142 0.91202 0.93626 0.97791 1.02434 1.03123 1.05048 1.06517 1.07389 1.10451 1.14038 1.14341 1.18135 1.22641 1.34188 1.36805 1.41319 1.46190 1.65124 22.28764 22.38592 22.52799 22.55347 22.58610 22.61323 22.67803 31.40893 31.46397 31.48048 31.48707 41.51852 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 O N N N N C C C C C C C H H H H H H H H -0.241478 -0.142034 -0.424799 -0.025962 -0.035496 0.358594 0.098552 -0.610554 -0.376263 0.238173 -0.788281 -0.220074 0.340285 0.258669 0.228978 0.294700 0.283356 0.251332 0.240733 0.271570 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N N C C C C C C C -0.241478 -0.142034 -0.084515 -0.025962 -0.035496 0.358594 0.098552 0.171792 -0.092907 0.238173 -0.024646 -0.220074 0.00000 1.30723285e+00 -3.04592601e-01 -1.20561760e+00 1.24662970e+02 -6.64783225e+00 1.28422163e+02 -2.38116268e+00 -3.82809224e+00 5.96568606e+01 -64.5430 -7.9760 -3.4392 -1.0301 0.0006 0.0007 0.0008 64.3127 77.6337 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 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