Gaussian 09 GINC-KIMIK2027 CBGUSER 000265760 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 178.08849999999995 0 1 AuxInfo=1/0/N:10,12,13,11,9,8,5,7,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.2,10.2,12.1,13.1/rA:20O1O1NN2N2NNNNC3C3C3C3HHHHHHH/rB:;;s3;;;;s6;s7;s4;s3s5s6;s1s5s10;s2s7s10;s3;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23273.inp" -scrdir="/scratch/" chk=000265760.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 000265760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 0 0 0 0 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 3 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 13 4 11 14 10 11 12 8 11 15 9 13 16 17 18 19 20 12 13 1.2068 1.2161 1.3502 1.4304 1.0276 1.313 1.3293 1.4222 1.4213 1.4175 1.0325 1.4208 1.4034 1.0364 1.0333 1.0323 1.0304 1.0315 1.5112 1.5085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 3 11 8 8 11 9 9 13 6 6 17 7 7 19 4 4 12 3 3 5 1 1 5 2 2 7 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 11 14 14 10 12 11 15 15 13 16 16 17 18 18 19 20 20 12 13 13 5 6 6 5 10 10 7 10 10 120.9956 114.9393 123.507 119.0768 120.558 119.5539 109.6497 116.755 120.2486 111.6016 121.7062 112.6949 108.1546 105.5983 108.4197 111.018 105.6592 123.3781 116.3466 120.2576 121.5754 117.1091 121.167 121.7686 124.0361 114.1679 121.3594 123.8969 114.6629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 4 4 14 14 3 3 12 12 11 11 11 11 15 15 8 8 15 15 13 13 16 16 9 9 16 16 4 4 13 13 4 4 12 12 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 4 4 11 11 11 11 10 10 11 11 12 12 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 13 13 13 13 10 10 5 6 5 6 12 13 3 6 1 10 17 18 17 18 3 5 3 5 19 20 19 20 2 10 2 10 1 5 1 5 2 7 2 7 -3.7283 -175.4513 5.5176 -170.1013 176.5108 0.8919 -0.8223 177.6499 -2.3469 173.0951 176.2681 -1.8991 38.0754 -78.2749 -100.6857 142.964 -176.1221 8.2399 -40.1689 144.1932 77.0609 -38.58 -130.6555 113.7036 -8.3839 174.7644 -157.8338 25.3145 -174.4548 3.6648 7.1301 -174.7503 -35.3029 141.4582 143.2202 -40.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 120 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= 4278 NPrTT= 22449 LenC2= 3902 LenP2D= 13584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.76D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00330 0.00502 0.01085 0.01106 0.01271 0.01394 0.01460 0.01538 0.01735 0.02108 0.03221 0.03896 0.04846 0.05324 0.05444 0.06388 0.14544 0.15692 0.15867 0.15994 0.16242 0.16360 0.17680 0.21642 0.21864 0.22307 0.23956 0.23991 0.24873 0.24994 0.25101 0.25516 0.29556 0.30720 0.37047 0.38546 0.41324 0.41903 0.42124 0.42252 0.42395 0.42562 0.42634 0.42990 0.43437 0.44575 0.47149 0.52206 0.56667 0.61313 0.70680 0.81108 0.98072 RFO step: Lambda=-2.10201417D-07. 1 2 3 0.00170420 0.00000281 0.00000000 0.00000273 0.00000044 0.00000044 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 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 2.41180 2.41173 2.61221 2.63263 1.92904 2.52921 2.52306 2.64824 2.67594 2.61051 1.92756 2.67051 2.61069 1.96531 1.94668 1.94667 1.94257 1.95141 2.85680 2.85012 2.15380 1.97584 2.15346 2.02969 2.07912 2.13811 2.01501 2.12996 2.07221 2.09788 2.07855 1.92736 1.92719 1.92097 1.95104 1.88606 1.97464 2.13235 1.99426 2.15652 2.12952 2.06017 2.09349 2.10656 2.13562 2.04101 2.12980 2.16645 1.98673 -0.02104 3.13424 0.02740 -3.11397 -3.12926 0.01255 -0.01258 3.14043 0.00313 -3.13869 3.10833 -0.03397 1.08121 -1.04737 -2.07539 2.07921 -3.14107 0.00074 0.01651 -3.12487 2.16019 -0.02378 -1.26321 2.83599 -0.11581 3.00484 -2.97875 0.14189 -3.10208 0.04023 0.02702 -3.11386 -0.12126 3.04178 3.03193 -0.08821 -0.00006 0.00000 0.00001 0.00007 0.00001 0.00002 -0.00011 0.00008 0.00009 0.00012 0.00001 0.00011 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00006 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00005 0.00003 0.00002 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 0.00003 0.00009 -0.00001 0.00003 0.00007 -0.00011 -0.00001 0.00025 0.00030 0.00005 0.00003 -0.00014 0.00017 -0.00002 0.00002 -0.00001 0.00006 0.00011 0.00000 -0.00008 0.00011 -0.00003 -0.00003 -0.00006 -0.00011 0.00019 -0.00008 -0.00019 0.00022 0.00001 0.00002 0.00016 0.00016 0.00043 0.00008 0.00026 -0.00001 -0.00003 0.00004 0.00014 -0.00004 -0.00010 0.00004 -0.00002 -0.00002 -0.00010 0.00009 0.00002 -0.00064 -0.00046 0.00106 0.00107 0.00086 0.00088 -0.00059 -0.00066 -0.00013 -0.00014 -0.00071 -0.00101 -0.00172 -0.00204 -0.00113 -0.00145 0.00057 0.00059 -0.00005 -0.00004 0.00380 0.00313 0.00397 0.00329 -0.00038 0.00026 -0.00058 0.00006 0.00111 0.00142 0.00120 0.00151 0.00003 -0.00063 -0.00005 -0.00070 -0.00011 -0.00009 -0.00002 0.00014 -0.00002 -0.00004 -0.00014 0.00018 -0.00001 0.00012 -0.00002 0.00014 0.00005 -0.00004 -0.00007 -0.00001 0.00004 -0.00004 -0.00007 0.00022 -0.00008 0.00010 -0.00002 0.00006 0.00007 -0.00006 -0.00001 0.00010 0.00015 -0.00030 0.00045 -0.00041 0.00000 0.00005 -0.00023 -0.00031 -0.00028 0.00005 0.00004 -0.00009 -0.00001 -0.00017 0.00017 0.00008 0.00003 -0.00011 0.00026 -0.00018 -0.00008 -0.00021 0.00000 0.00047 0.00035 0.00023 0.00011 -0.00035 -0.00010 -0.00010 0.00002 -0.00032 -0.00042 -0.00408 -0.00387 -0.00256 -0.00236 0.00091 0.00079 -0.00070 -0.00082 -0.00210 -0.00136 -0.00080 -0.00006 0.00069 0.00062 -0.00047 -0.00054 0.00057 0.00067 0.00030 0.00040 0.00004 0.00011 0.00029 0.00036 -0.00009 -0.00005 0.00007 0.00013 0.00001 0.00003 -0.00025 0.00017 0.00024 0.00042 0.00003 0.00016 -0.00009 0.00013 -0.00009 0.00001 0.00002 0.00001 0.00005 0.00023 -0.00017 0.00021 -0.00005 0.00002 0.00002 -0.00017 0.00018 0.00002 -0.00003 -0.00008 0.00046 -0.00039 0.00016 0.00021 0.00020 -0.00024 -0.00002 0.00004 0.00001 -0.00005 0.00013 -0.00021 0.00008 0.00012 0.00001 -0.00013 0.00016 -0.00009 -0.00006 -0.00085 -0.00046 0.00153 0.00142 0.00109 0.00099 -0.00093 -0.00076 -0.00023 -0.00013 -0.00103 -0.00143 -0.00579 -0.00591 -0.00370 -0.00381 0.00148 0.00138 -0.00075 -0.00086 0.00170 0.00176 0.00317 0.00323 0.00031 0.00088 -0.00106 -0.00049 0.00169 0.00209 0.00150 0.00191 0.00007 -0.00052 0.00024 -0.00034 2.41172 2.41168 2.61229 2.63276 1.92905 2.52924 2.52281 2.64842 2.67618 2.61093 1.92759 2.67067 2.61060 1.96544 1.94660 1.94668 1.94260 1.95142 2.85684 2.85035 2.15363 1.97604 2.15342 2.02971 2.07914 2.13795 2.01518 2.12998 2.07217 2.09780 2.07901 1.92697 1.92734 1.92118 1.95124 1.88582 1.97461 2.13239 1.99427 2.15647 2.12966 2.05997 2.09356 2.10667 2.13563 2.04088 2.12996 2.16636 1.98667 -0.02189 3.13378 0.02892 -3.11255 -3.12817 0.01354 -0.01352 3.13967 0.00290 -3.13882 3.10730 -0.03540 1.07541 -1.05328 -2.07909 2.07540 -3.13959 0.00212 0.01575 -3.12572 2.16189 -0.02202 -1.26005 2.83922 -0.11550 3.00572 -2.97981 0.14141 -3.10040 0.04232 0.02852 -3.11195 -0.12120 3.04126 3.03217 -0.08856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000033 0.006551 0.001704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.742726e-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 3 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 13 4 11 14 10 11 12 8 11 15 9 13 16 17 18 19 20 12 13 1.2763 1.2762 1.3823 1.3931 1.0208 1.3384 1.3351 1.4014 1.416 1.3814 1.02 1.4132 1.3815 1.04 1.0301 1.0301 1.028 1.0326 1.5118 1.5082 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001 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 4 4 11 3 11 8 8 11 9 9 13 6 6 17 7 7 19 4 4 12 3 3 5 1 1 5 2 2 7 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 11 14 14 10 12 11 15 15 13 16 16 17 18 18 19 20 20 12 13 13 5 6 6 5 10 10 7 10 10 123.4036 113.207 123.3844 116.2927 119.1248 122.5049 115.4513 122.038 118.7287 120.1994 119.0922 110.4297 110.4197 110.0635 111.7861 108.0634 113.1384 122.1748 114.2625 123.5593 122.0126 118.0393 119.9481 120.6967 122.3618 116.9415 122.0285 124.1285 113.8312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 11 14 4 4 14 14 3 3 12 12 11 11 11 11 15 15 8 8 15 15 13 13 16 16 9 9 16 16 4 4 13 13 4 4 12 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 4 4 11 11 11 11 10 10 11 11 12 12 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 13 13 13 10 10 5 6 5 6 12 13 3 6 1 10 17 18 17 18 3 5 3 5 19 20 19 20 2 10 2 10 1 5 1 5 2 7 2 -1.2057 179.5786 1.5697 -178.4176 -179.2936 0.7191 -0.721 179.9332 0.1792 -179.8338 178.0941 -1.9463 61.9487 -60.0099 -118.9112 119.1301 -179.97 0.0424 0.9459 -179.0416 123.77 -1.3627 -72.3768 162.4904 -6.6353 172.1645 -170.6699 8.1299 -177.7363 2.3048 1.548 -178.4109 -6.9478 174.2814 173.7166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08849999999995 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0.01485 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.85923 0.97237 0.83507 1.28295 1.11308 1.01922 0.38575 0.24617 0.33643 1.13245 0.85924 0.97311 0.83657 1.24040 1.07258 1.09606 0.35741 0.34260 0.29730 1.15915 0.83117 0.82991 0.72951 0.91792 1.01593 1.16048 0.10584 0.24809 0.42074 1.15990 0.83008 0.90611 0.76525 0.87690 1.12953 0.86511 -0.05378 0.18181 0.23896 1.15970 0.83038 0.88154 0.71967 0.99915 1.03733 0.91194 0.07650 0.16767 0.29944 1.15929 0.83104 0.83566 0.74391 0.90756 0.93432 1.20918 0.11985 0.13038 0.48237 1.15928 0.83107 0.83616 0.72235 0.88101 1.09570 1.08399 0.11805 0.35183 0.29346 1.15948 0.83091 0.85944 0.77913 1.13142 0.91096 0.97501 0.48312 0.17904 0.19631 1.15950 0.83091 0.85978 0.78288 0.80940 1.12073 1.08576 0.12371 0.40218 0.32621 1.17433 0.81400 0.76710 0.45281 0.92086 0.85830 0.81218 0.02721 0.09665 0.23139 1.17449 0.81442 0.79081 0.20699 0.85948 0.85455 0.79851 -0.04838 0.13859 0.17013 1.17444 0.81406 0.79119 0.25915 0.87178 0.88326 0.77716 0.10489 0.12688 0.15750 1.17445 0.81401 0.79164 0.22263 0.90234 0.80166 0.82184 0.12725 0.12384 0.07257 0.48495 0.16866 0.49119 0.19267 0.47503 0.15541 0.49459 0.19514 0.49752 0.19163 0.50084 0.20149 0.49811 0.20111 -4.2970 3.2572 0.1837 5.3951 -69.9989 -74.5197 -76.9607 -7.9238 1.6824 6.2400 3.8275 -0.6932 -3.1343 -7.9238 1.6824 6.2400 55.5892 -14.5871 -54.4485 -37.6129 0.0876 -14.4024 -7.0669 -14.0161 -26.8125 15.6327 -3043.7000 -486.3692 -242.4221 114.1113 -123.5677 -7.4535 86.6536 -107.0172 87.4794 -500.7278 -553.3958 -131.4277 103.2880 -22.2425 33.0859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08849999999995 AuxInfo=1/0/N:10,12,13,11,9,8,5,7,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.2,10.2,12.1,13.1/rA:20O1O1NN2N2NNNNC3C3C3C3HHHHHHH/rB:;;s3;;;;s6;s7;s4;s3s5s6;s1s5s10;s2s7s10;s3;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.306385 0.000000 4.031944 4.163439 0.000000 3.652437 2.782454 1.382324 0.000000 2.327842 4.943667 2.386511 2.862165 0.000000 4.678947 6.375829 2.378752 3.673012 2.352117 0.000000 2.653071 2.325401 4.731025 3.605540 4.299227 6.374140 0.000000 4.984978 7.466943 3.701285 4.892361 2.809141 1.416047 7.102940 0.000000 3.916726 2.745400 6.019018 4.792861 5.699098 7.763476 1.413172 8.503889 0.000000 2.445350 2.462389 2.311095 1.338399 2.483754 4.120874 2.422202 5.076853 3.735798 0.000000 3.525353 5.047844 1.393126 2.443768 1.335145 1.381424 5.005312 2.452732 6.389610 2.742501 0.000000 1.276271 3.835634 2.756061 2.496309 1.401389 3.631680 2.904240 4.210526 4.302018 1.511751 2.359628 0.000000 3.034068 1.276234 3.666320 2.392694 3.893892 5.625794 1.381517 6.571307 2.404675 1.508217 4.249502 2.661002 0.000000 5.051814 4.675758 1.020804 2.016171 3.320758 2.629955 5.584018 4.044221 6.806578 3.197460 2.132577 3.776231 4.408726 0.000000 5.588796 6.760394 2.603167 3.984131 3.284745 1.020023 7.059299 2.070527 8.421339 4.700397 2.108024 4.464069 6.167881 2.440622 0.000000 1.794230 3.242114 4.766996 3.869004 3.808365 6.056006 1.039997 6.599840 2.134758 2.545532 4.743266 2.431378 2.094600 5.714574 6.848354 0.000000 4.782125 7.587205 4.043684 5.124561 2.815943 2.021074 7.016089 1.030141 8.421557 5.157485 2.751644 4.153473 6.611749 4.489404 2.746191 6.447887 0.000000 4.767732 7.520127 4.036324 5.102121 2.791379 2.020950 7.003060 1.030132 8.368760 5.126105 2.739375 4.130184 6.572871 4.492650 2.747163 6.426532 1.688332 0.000000 4.316220 3.460242 6.652028 5.454403 6.222240 8.332834 2.032751 9.020044 1.027965 4.380630 6.971089 4.830886 3.116049 7.449307 9.016414 2.563564 8.830712 8.933577 0.000000 4.617856 2.233238 6.049359 4.726752 6.121308 8.006449 1.992076 8.880811 1.032641 3.893790 6.627702 4.766318 2.408525 6.724585 8.564647 2.923459 8.878883 8.785014 1.719685 0.000000 2.0662136 0.4253292 0.3539959 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= 139 139 139 139 139 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 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= 4278 NPrTT= 22449 LenC2= 3897 LenP2D= 13574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.61D-03 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -689.106777264955 -687.702904261152 1.403873003803 -688.688265564648 -0.985361303496 -689.386395996619 -0.698130431972 -689.389941879432 -0.003545882813 -689.404470161440 -0.014528282008 -689.407069027897 -0.002598866457 -689.407427022852 -0.000357994955 -689.407453404556 -0.000026381704 -689.407459486968 -0.000006082411 -689.407519339193 -0.000059852226 -689.407518675723 0.000000663470 -689.407519566054 -0.000000890331 -689.407519569118 -0.000000003064 -689.407519592665 -0.000000023547 -689.407519595523 -0.000000002858 -689.407519595610 -0.000000000086 -689.407519595660 -0.000000000050 -689.407519595646 0.000000000014 -689.407519596 19 6.869083413952e+02 -3.189840017706e+03 1.025269520568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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. -1.69057571e+00 1.28149368e+00 7.22585112e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 0.034941395 -0.070102662 0.028264222 0.035634872 0.035682406 -0.051070565 -0.027894061 -0.013679106 0.000729501 0.013768267 0.019223715 -0.004850877 -0.010690678 0.004896662 -0.004834185 0.010922176 0.011576760 0.018199413 -0.010361800 -0.016687736 0.004247675 -0.001683244 -0.016673518 -0.006474442 0.011041471 0.009314411 -0.000928755 0.002173904 -0.019499725 0.006000962 0.002458708 0.007057417 -0.007201853 -0.035513381 0.071369092 -0.022815631 -0.025055515 -0.029045549 0.049116805 0.001173865 -0.005044437 0.002454221 0.004262647 -0.001459527 -0.007949780 -0.002972791 0.009587328 -0.006164285 0.002952845 0.004847729 0.004846254 -0.003992606 0.002877664 -0.002728517 0.001597062 0.000609088 0.005535812 -0.002763137 -0.004850009 -0.004375977 0.071369092 0.021225137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.428504655227 -689.428513802439 -0.000009147212 -689.428507803093 0.000005999347 -689.428514071284 -0.000006268191 -689.428514391107 -0.000000319824 -689.428514407089 -0.000000015982 -689.428514414200 -0.000000007111 -689.428514414386 -0.000000000186 -689.428514414442 -0.000000000056 -689.428514414440 0.000000000003 -689.428514414 10 6.865508839781e+02 -3.187870232054e+03 1.024650900257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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. (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 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 -18.758430 -18.726384 -14.117545 -14.093161 -14.085187 -14.049691 -14.047755 -14.026165 -14.022138 -10.059571 -10.026925 -10.000704 -9.979451 -1.014187 -0.963519 -0.956146 -0.950197 -0.889185 -0.869062 -0.826977 -0.761481 -0.740743 -0.652479 -0.641318 -0.586250 -0.550896 -0.539199 -0.532920 -0.495384 -0.492185 -0.482843 -0.448439 -0.447916 -0.433329 -0.382864 -0.377964 -0.364352 -0.344986 -0.335985 -0.294862 -0.273562 -0.256939 -0.249040 -0.241605 -0.240785 -0.221083 -0.204816 -0.176669 -0.115227 -0.078307 -0.006209 -0.001732 0.033710 0.047294 0.057668 0.069212 0.071666 0.109923 0.120824 0.123908 0.131609 0.146649 0.156362 0.166605 0.172269 0.222039 0.229580 0.239221 0.257575 0.258813 0.281022 0.288318 0.306898 0.332051 0.343580 0.350118 0.356960 0.375793 0.380613 0.385669 0.403053 0.418425 0.437685 0.450366 0.455331 0.468587 0.476044 0.477364 0.492037 0.501434 0.509959 0.524375 0.534899 0.544462 0.557996 0.577362 0.585832 0.596115 0.649339 0.658535 0.662657 0.690634 0.720585 0.739950 0.750979 0.780687 0.800738 0.805203 0.837907 0.842117 0.891712 0.902851 0.916287 0.918477 0.931644 0.943105 0.996719 1.020009 1.035356 1.059161 1.089627 1.134144 1.229291 1.277799 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2.894255 1.912525 1.996995 3.203471 1.842790 2.013513 2.479437 1.950126 2.001993 2.033181 2.103534 2.305782 2.170804 2.321397 2.360800 2.657577 2.715228 2.606721 2.531663 2.618070 2.674545 2.739998 2.833611 2.781865 2.897763 2.708895 3.311270 2.710088 2.792047 2.868808 2.955381 2.924923 2.737936 2.810571 3.556437 3.451233 3.816777 3.907012 3.655565 3.722244 4.061997 5.163921 5.182320 57.415642 57.408751 57.398052 57.382933 80.090203 80.090958 80.088421 80.056835 80.054414 80.052654 80.067077 105.844692 105.843632 6.865508839781D+02 PT1527.900S Sun Mar 4 19:37:23 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N N N N C C C C H H H H H H H -0.182694 -0.207713 -0.418739 0.100130 -0.083333 -0.353546 -0.372900 -0.504842 -0.501077 -0.154829 0.240411 0.039698 0.147775 0.346395 0.316138 0.369558 0.310267 0.310855 0.297672 0.300773 0.00000 -14.04969 -14.04775 -14.02616 -14.02214 -10.05957 -10.02692 -10.00070 -9.97945 -1.01419 -0.96352 -0.95615 -0.95020 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85921 0.96961 0.87352 1.25888 1.08300 1.03624 0.39774 0.29541 0.36282 1.13253 0.85919 0.97162 0.86783 1.20654 1.09247 1.07398 0.38760 0.33069 0.37883 1.15914 0.83117 0.83027 0.71627 0.92353 1.02882 1.15022 0.12936 0.25213 0.40785 1.16006 0.82989 0.91649 0.80712 0.83299 1.09391 0.89134 -0.05814 0.20018 0.23977 1.15968 0.83038 0.88228 0.71468 0.99066 1.02614 0.93787 0.05859 0.19005 0.28184 1.15907 0.83131 0.81847 0.70214 0.92670 0.99347 1.18860 0.13647 0.20186 0.42378 1.15924 0.83104 0.83696 0.72255 0.89724 1.04259 1.13178 0.10405 0.23126 0.41126 1.15942 0.83102 0.85259 0.77082 1.14075 0.90791 0.98139 0.48110 0.16512 0.20003 1.15940 0.83106 0.85019 0.77805 0.81576 1.19148 1.02858 0.12286 0.46592 0.24994 1.17439 0.81400 0.76837 0.47014 0.91813 0.84728 0.80517 0.01555 0.10776 0.21059 1.17440 0.81447 0.78947 0.14740 0.86618 0.86145 0.81689 -0.04925 0.13494 0.16244 1.17450 0.81410 0.78826 0.29429 0.86859 0.85628 0.77475 0.07450 0.12538 0.16272 1.17445 0.81410 0.78472 0.21013 0.88546 0.82220 0.80858 0.09807 0.05830 0.14258 0.48955 0.17027 0.49140 0.18340 0.45936 0.15820 0.49508 0.18991 0.49487 0.18898 0.49771 0.20375 0.48488 0.19292 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N N N N C C C C H H H H H H H -0.268926 -0.301273 -0.428756 0.086380 -0.072170 -0.381871 -0.367970 -0.490164 -0.493237 -0.131371 0.281606 0.066621 0.201407 0.340177 0.325202 0.382441 0.315008 0.316155 0.298546 0.322198 0.00000 -1.90365200e+00 8.25292410e-01 1.10349084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8386 2.0977 0.2805 5.2812 -63.5230 -79.3135 -72.3111 -12.5591 11.0769 1.5872 8.1929 -7.5976 -0.5952 -12.5591 11.0769 1.5872 47.8080 -36.6648 -54.7237 -48.2383 -12.5378 15.6681 7.6366 -15.4528 -30.2064 8.9150 -2877.3911 -541.7057 -215.4227 32.3501 68.5470 -31.6216 96.5096 -59.0769 96.3997 -556.2018 -428.7293 -130.6638 -6.9109 10.8953 -4.0477 0 -689.4285144 5.217E-9 6.555E-5 6.0912114,-5.6486591,-0.4425524,-9.3373696,8.2354185,1.1800763 C01 [X(C4H7N7O2)] -1.903652 0.8252924 0.1103491 @ -0.000024359 0.000038793 -0.000035811 -0.000022087 0.000015056 -0.000001471 0.000021357 0.000088091 -0.000058615 0.000001184 -0.000002039 0.000021971 -0.000118599 0.000104554 -0.000083999 -0.000073122 0.000109367 -0.000050466 -0.000164636 0.000072803 -0.000047151 -0.000042950 -0.000085623 0.000073759 0.000094126 -0.000057061 -0.000003066 -0.000062751 0.000005098 -0.000001192 0.000145778 -0.000188139 0.000137031 0.000114185 -0.000040326 0.000090891 0.000114121 -0.000057511 -0.000022109 -0.000015046 0.000000655 -0.000000227 0.000002484 0.000006716 -0.000021866 0.000020840 -0.000047552 0.000030834 0.000026181 0.000020029 -0.000028298 -0.000029151 0.000002320 -0.000023194 0.000022186 -0.000007479 0.000005953 -0.000009743 0.000022249 0.000017027 178.08849999999995 AuxInfo=1/0/N:10,12,13,11,9,8,5,7,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.2,10.2,12.1,13.1/rA:20O1O1NN2N2NNNNC3C3C3C3HHHHHHH/rB:;;s3;;;;s6;s7;s4;s3s5s6;s1s5s10;s2s7s10;s3;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000265760 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C4H7N7O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.08849999999995 0 1 AuxInfo=1/0/N:10,12,13,11,9,8,5,7,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.2,10.2,12.1,13.1/rA:20O1O1NN2N2NNNNC3C3C3C3HHHHHHH/rB:;;s3;;;;s6;s7;s4;s3s5s6;s1s5s10;s2s7s10;s3;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24026.inp" -scrdir="/scratch/" chk=000265760-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 000265760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 0 0 0 0 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| 0.000173 0.000062 0.037715 0.013463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.090459e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.2398881374 144 340 144 48 48 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 0 178.08849999999995 AuxInfo=1/0/N:10,12,13,11,9,8,5,7,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.2,10.2,12.1,13.1/rA:20O1O1NN2N2NNNNC3C3C3C3HHHHHHH/rB:;;s3;;;;s6;s7;s4;s3s5s6;s1s5s10;s2s7s10;s3;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.306386 0.000000 4.031945 4.163440 0.000000 3.652438 2.782455 1.382324 0.000000 2.327843 4.943668 2.386511 2.862165 0.000000 4.678948 6.375829 2.378751 3.673011 2.352117 0.000000 2.653071 2.325401 4.731025 3.605540 4.299227 6.374140 0.000000 4.984978 7.466944 3.701285 4.892360 2.809141 1.416047 7.102940 0.000000 3.916727 2.745400 6.019019 4.792862 5.699099 7.763477 1.413172 8.503890 0.000000 2.445351 2.462389 2.311095 1.338399 2.483754 4.120874 2.422202 5.076853 3.735798 0.000000 3.525354 5.047845 1.393126 2.443768 1.335145 1.381424 5.005313 2.452732 6.389610 2.742501 0.000000 1.276272 3.835634 2.756061 2.496309 1.401389 3.631679 2.904241 4.210526 4.302019 1.511751 2.359628 0.000000 3.034069 1.276234 3.666321 2.392694 3.893893 5.625794 1.381518 6.571308 2.404675 1.508217 4.249502 2.661003 0.000000 5.051815 4.675759 1.020804 2.016171 3.320758 2.629955 5.584018 4.044221 6.806579 3.197460 2.132577 3.776231 4.408726 0.000000 5.588796 6.760394 2.603167 3.984130 3.284745 1.020023 7.059299 2.070527 8.421339 4.700397 2.108023 4.464069 6.167881 2.440621 0.000000 1.794230 3.242114 4.766995 3.869004 3.808365 6.056006 1.039996 6.599840 2.134758 2.545531 4.743266 2.431378 2.094600 5.714574 6.848353 0.000000 4.782125 7.587205 4.043684 5.124561 2.815943 2.021074 7.016090 1.030141 8.421558 5.157485 2.751644 4.153472 6.611749 4.489405 2.746191 6.447887 0.000000 4.767733 7.520128 4.036324 5.102121 2.791380 2.020950 7.003060 1.030132 8.368761 5.126106 2.739375 4.130184 6.572872 4.492650 2.747162 6.426533 1.688331 0.000000 4.316220 3.460242 6.652028 5.454403 6.222240 8.332834 2.032751 9.020044 1.027965 4.380630 6.971089 4.830887 3.116049 7.449307 9.016413 2.563564 8.830712 8.933578 0.000000 4.617857 2.233238 6.049358 4.726752 6.121308 8.006449 1.992076 8.880811 1.032641 3.893790 6.627702 4.766319 2.408525 6.724585 8.564647 2.923459 8.878883 8.785014 1.719685 0.000000 C4H7N7O2 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 0 178.08849999999995 AuxInfo=1/0/N:10,12,13,11,9,8,5,7,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.2,10.2,12.1,13.1/rA:20O1O1NN2N2NNNNC3C3C3C3HHHHHHH/rB:;;s3;;;;s6;s7;s4;s3s5s6;s1s5s10;s2s7s10;s3;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 2.0662133 0.4253292 0.3539959 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= 4278 NPrTT= 22449 LenC2= 3897 LenP2D= 13574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.61D-03 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -689.124949001809 -688.900039981014 0.224909020795 -689.190081985976 -0.290042004962 -686.393403414143 2.796678571834 -688.780201996502 -2.386798582359 -689.127425060966 -0.347223064464 -689.370581035163 -0.243155974197 -689.399507273329 -0.028926238166 -689.424778187500 -0.025270914171 -689.428189909090 -0.003411721590 -689.428428392084 -0.000238482994 -689.428500841570 -0.000072449486 -689.428521459701 -0.000020618131 -689.428525460293 -0.000004000592 -689.428527833928 -0.000002373635 -689.428491235921 0.000036598007 -689.428491146449 0.000000089472 -689.428491324899 -0.000000178450 -689.428491358005 -0.000000033106 -689.428491391695 -0.000000033689 -689.428491395284 -0.000000003589 -689.428491395511 -0.000000000227 -689.428491395535 -0.000000000025 -689.428491395559 -0.000000000024 -689.428491396 24 6.865509613330e+02 -3.187870318510e+03 1.024650977644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032391. 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-15 1.59D-09 XBig12= 7.42D+02 1.96D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 1.43D+02 1.78D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 8.18D-01 1.20D-01. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 7.57D-04 3.09D-03. 53 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 1.65D-07 4.26D-05. 14 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 1.33D-11 3.72D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 2.18D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.670 -21.777 108.739 -0.355 -1.241 47.427 382.563 -125.190 319.544 -3.005 -2.671 71.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT654.100S Sun Mar 4 19:40:14 2018 -18.75843 -18.72639 -14.11754 -14.09315 -14.08519 -14.04969 -14.04775 -14.02616 -14.02213 -10.05957 -10.02693 -10.00070 -9.97946 -1.01419 -0.96352 -0.95615 -0.95020 -0.88918 -0.86906 -0.82698 -0.76148 -0.74074 -0.65248 -0.64132 -0.58625 -0.55089 -0.53920 -0.53292 -0.49538 -0.49218 -0.48284 -0.44844 -0.44791 -0.43333 -0.38286 -0.37796 -0.36435 -0.34499 -0.33598 -0.29486 -0.27356 -0.25694 -0.24904 -0.24160 -0.24078 -0.22108 -0.20482 -0.17667 -0.11523 -0.07831 -0.00621 -0.00173 0.03372 0.04729 0.05767 0.06921 0.07167 0.10993 0.12083 0.12391 0.13161 0.14665 0.15637 0.16661 0.17226 0.22209 0.22964 0.23933 0.25761 0.25883 0.28103 0.28836 0.30691 0.33206 0.34358 0.35011 0.35697 0.37581 0.38060 0.38567 0.40305 0.41844 0.43771 0.45037 0.45534 0.46858 0.47606 0.47735 0.49204 0.50142 0.50999 0.52438 0.53490 0.54444 0.55801 0.57736 0.58581 0.59612 0.64935 0.65851 0.66268 0.69062 0.72057 0.73991 0.75101 0.78070 0.80075 0.80522 0.83791 0.84211 0.89170 0.90286 0.91629 0.91848 0.93165 0.94313 0.99676 1.02001 1.03538 1.05920 1.08964 1.13416 1.22932 1.27784 1.33437 1.36603 1.39371 1.45240 1.48620 1.66816 1.71461 22.28293 22.37275 22.53002 22.60437 31.34442 31.39697 31.40006 31.43892 31.46783 31.49914 31.51470 41.53701 41.57195 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 O N N N N N N N C C C C H H H H H H H -0.268912 -0.301286 -0.428793 0.086385 -0.072199 -0.381920 -0.367998 -0.490153 -0.493221 -0.131371 0.281679 0.066710 0.201400 0.340170 0.325193 0.382434 0.314995 0.316144 0.298544 0.322197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N N N N C C C C -0.268912 -0.301286 -0.088623 0.086385 -0.072199 -0.056727 0.014437 0.140986 0.127520 -0.131371 0.281679 0.066710 0.201400 0.00000 -1.92127127e+00 5.78206996e-01 5.40081741e-01 1.94670411e+02 -2.17772131e+01 1.08738861e+02 -3.54593340e-01 -1.24058483e+00 4.74271816e+01 -9.7902 -5.4053 -0.0006 -0.0005 -0.0004 3.0465 36.4997 65.2432 121.9066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.4582 65.2374 121.8790 137.8314 144.1667 168.8770 206.6015 213.4688 236.2021 287.0261 326.3194 340.6187 383.9656 433.8582 463.7749 473.4722 547.4645 549.2484 642.1093 656.1667 667.2390 694.5629 726.9671 775.7763 788.5900 802.9542 823.8072 857.7538 973.7882 1056.5113 1086.7187 1162.7339 1196.9497 1242.5843 1274.2505 1282.0055 1298.6369 1306.9555 1389.3511 1467.7597 1478.6021 1514.5101 1552.4911 1578.6634 1594.4472 1652.2349 1689.2330 3243.6951 3379.6992 3398.4619 3512.6296 3522.7245 3547.1074 3561.9866 6.4681 6.7262 1.1438 4.2130 3.8058 5.6138 5.6015 3.2179 1.6096 7.1017 5.1207 4.2047 7.2165 12.2510 1.1520 6.2514 8.8869 7.7225 1.8224 9.2909 2.9392 6.7894 4.3296 4.3244 1.6612 2.0755 1.5955 2.2090 7.4664 4.9464 9.2716 4.6906 3.4769 4.5053 4.4035 1.3064 1.1513 2.1453 2.7708 2.5176 1.7020 3.2656 5.7161 3.3394 3.4890 1.2533 1.0608 1.0886 1.0434 1.0433 1.0990 1.0988 1.0790 1.0790 0.0051 0.0169 0.0100 0.0472 0.0466 0.0943 0.1409 0.0864 0.0529 0.3447 0.3213 0.2874 0.6268 1.3587 0.1460 0.8257 1.5693 1.3726 0.4427 2.3569 0.7710 1.9298 1.3481 1.5334 0.6087 0.7884 0.6380 0.9576 4.1715 3.2530 6.4512 3.7363 2.9349 4.0985 4.2127 1.2650 1.1439 2.1591 3.1512 3.1955 2.1924 4.4133 8.1172 4.9034 5.2260 2.0158 1.7834 6.7484 7.0222 7.0994 7.9893 8.0340 7.9988 8.0663 0.3961 10.2840 12.0076 3.9267 2.3248 4.3135 0.5982 34.8181 83.0123 9.2803 8.8301 48.2365 9.7369 7.5582 137.2823 3.5864 7.1756 3.4681 126.1524 6.8766 60.3698 1.9886 100.8538 58.8608 456.8461 66.4615 134.0653 97.4366 8.1782 32.2543 1.9811 4.0813 36.4387 120.7158 18.3798 20.8354 0.6251 78.3382 79.3179 365.9451 86.0673 61.4782 145.1442 279.1476 257.8868 23.0801 32.2328 207.7998 28.9184 2.0409 5.7960 13.1893 42.0008 107.4330 8 8 7 7 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.25 0.02 0.01 0.25 0.00 0.01 -0.25 0.00 0.01 -0.20 0.00 0.00 -0.01 0.00 0.00 0.11 -0.01 -0.01 0.00 -0.01 -0.01 0.33 0.01 0.01 0.16 0.00 0.00 -0.09 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