Gaussian 09 GINC-KIMIK2029 CBGUSER 000134347 EM64L-G09RevD.01 2-Oct-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 134.0691 0 1 AuxInfo=1/0/N:9,6,7,5,10,8,4,3,2,1/CRV:5.2,6.3,7.2,8.1,9.1/rA:19OO1O1N2CCCC3CC2HHHHHHHHH/rB:;;;s1;;s4s5;s1s2s6;s6;s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18026.inp" -scrdir="/scratch/" chk=000134347.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 000134347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 9 9 9 5 8 8 10 7 10 7 11 12 8 9 13 14 15 16 17 18 19 1.4501 1.3866 1.2062 1.1742 1.4557 1.2359 1.5395 1.1039 1.1066 1.5029 1.5225 1.1131 1.1133 1.1179 1.1198 1.1003 1.0972 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 1 1 1 7 7 11 8 8 8 9 9 13 4 4 4 5 5 15 1 1 2 6 6 6 17 17 18 3 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 8 10 7 11 12 11 12 12 9 13 14 13 14 14 5 15 16 15 16 16 2 6 6 17 18 19 18 19 19 4 118.221 133.8887 108.7829 109.3738 101.9696 112.5808 112.8437 110.71 110.5654 108.4619 110.5194 110.6419 110.8351 105.6863 111.1052 112.23 106.2376 110.0982 109.9971 107.0093 121.1419 108.0804 130.7657 111.5387 111.0494 111.863 107.5206 107.2021 107.4355 164.8652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 10 10 10 7 1 1 1 11 11 11 12 12 12 9 9 13 13 14 14 8 8 8 13 13 13 14 14 14 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 8 8 7 7 7 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 11 12 2 6 5 15 16 3 4 15 16 4 15 16 4 15 16 1 2 1 2 1 2 17 18 19 17 18 19 17 18 19 -75.5235 47.8107 165.0524 2.8088 -178.3226 -75.0827 48.6736 165.3003 179.4175 -170.6143 64.4221 -53.2649 67.9921 -56.9715 -174.6585 -58.2205 176.8159 59.1289 135.3179 -45.9607 -103.2016 75.5199 12.2218 -169.0568 54.071 173.9842 -65.9921 -66.1123 53.8009 173.8246 176.9838 -63.103 56.9207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2847 LenP2D= 10032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.84D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00254 0.00342 0.00721 0.00938 0.02175 0.02898 0.03779 0.03911 0.04565 0.04860 0.04966 0.05246 0.05497 0.05605 0.05656 0.05737 0.08954 0.11282 0.11622 0.13222 0.13683 0.13906 0.15178 0.15975 0.16023 0.20453 0.21240 0.21988 0.23335 0.24265 0.25607 0.28268 0.29026 0.30146 0.31326 0.31757 0.31808 0.32111 0.32499 0.32978 0.33268 0.33618 0.33996 0.34152 0.34761 0.37434 0.48411 0.88082 0.93567 1.09936 RFO step: Lambda=-1.02883576D-08. 1 2 3 0.00265666 0.00000429 0.00000000 0.00000344 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.80348 2.66454 2.36225 2.30694 2.73035 2.30419 2.92485 2.08694 2.07966 2.86909 2.90757 2.09252 2.09133 2.09093 2.08599 2.08489 2.08629 2.08490 2.02961 2.60633 1.91209 1.91550 1.83159 1.93052 1.93731 1.93435 1.96989 1.87969 1.88173 1.94164 1.94429 1.84041 1.93336 1.93119 1.89710 1.90764 1.90248 1.89134 2.14024 1.92133 2.22160 1.93952 1.92336 1.93946 1.89309 1.87423 1.89249 3.01461 -1.47572 0.64714 2.72642 0.01841 -3.12038 -1.26746 0.85101 2.92589 3.13140 -3.01435 1.13654 -0.92774 1.15504 -0.97726 -3.04154 -0.99968 -3.13198 1.08693 3.10930 -0.02932 -1.02380 2.12076 0.95439 -2.18424 1.02462 3.12363 -1.06134 -1.09066 1.00835 3.10657 -3.13869 -1.03968 1.05853 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00011 -0.00005 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 0.00016 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00021 -0.00002 0.00006 0.00006 -0.00006 0.00001 -0.00003 -0.00010 0.00020 -0.00007 0.00004 -0.00018 0.00013 0.00004 0.00000 0.00003 -0.00004 0.00002 -0.00005 0.00000 0.00001 -0.00001 -0.00011 -0.00001 -0.00008 0.00001 0.00010 0.00010 0.00007 -0.00073 -0.00079 -0.00076 0.00028 0.00041 0.00037 0.00035 0.00031 0.00011 -0.00028 -0.00028 -0.00020 -0.00029 -0.00029 -0.00021 -0.00021 -0.00021 -0.00014 0.00391 0.00404 0.00403 0.00417 0.00424 0.00438 0.00153 0.00147 0.00153 0.00131 0.00125 0.00131 0.00124 0.00118 0.00124 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00009 0.00008 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00005 0.00003 -0.00001 0.00001 -0.00003 0.00006 -0.00006 -0.00002 -0.00005 0.00004 0.00006 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00071 0.00075 0.00071 0.00016 0.00022 0.00061 0.00060 0.00061 0.00027 0.00012 0.00016 0.00006 0.00007 0.00011 0.00001 0.00013 0.00016 0.00006 0.00014 0.00020 0.00014 0.00020 0.00022 0.00028 0.00061 0.00062 0.00062 0.00060 0.00061 0.00061 0.00053 0.00054 0.00054 -0.00005 0.00013 -0.00004 -0.00002 -0.00006 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00020 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00013 0.00006 0.00006 0.00003 -0.00008 -0.00001 -0.00005 -0.00015 0.00022 -0.00008 0.00005 -0.00021 0.00019 -0.00003 -0.00002 -0.00002 0.00000 0.00007 -0.00001 0.00001 0.00001 -0.00002 -0.00008 -0.00003 -0.00010 0.00002 0.00009 0.00011 0.00005 -0.00002 -0.00004 -0.00005 0.00044 0.00063 0.00098 0.00095 0.00091 0.00038 -0.00015 -0.00012 -0.00014 -0.00022 -0.00018 -0.00020 -0.00009 -0.00005 -0.00008 0.00405 0.00424 0.00417 0.00437 0.00446 0.00466 0.00214 0.00209 0.00214 0.00191 0.00187 0.00192 0.00177 0.00173 0.00178 2.80343 2.66467 2.36220 2.30692 2.73029 2.30419 2.92486 2.08695 2.07967 2.86909 2.90776 2.09245 2.09134 2.09093 2.08599 2.08489 2.08627 2.08487 2.02961 2.60645 1.91215 1.91556 1.83162 1.93044 1.93730 1.93429 1.96974 1.87991 1.88165 1.94169 1.94409 1.84060 1.93334 1.93118 1.89708 1.90763 1.90256 1.89133 2.14025 1.92135 2.22158 1.93943 1.92333 1.93936 1.89311 1.87432 1.89260 3.01466 -1.47573 0.64710 2.72637 0.01886 -3.11975 -1.26648 0.85196 2.92680 3.13179 -3.01450 1.13642 -0.92788 1.15482 -0.97744 -3.04174 -0.99977 -3.13203 1.08685 3.11335 -0.02508 -1.01963 2.12513 0.95885 -2.17958 1.02676 3.12572 -1.05920 -1.08874 1.01022 3.10848 -3.13692 -1.03796 1.06031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.008627 0.002657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.037888e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 9 9 9 5 8 8 10 7 10 7 11 12 8 9 13 14 15 16 17 18 19 1.4835 1.41 1.25 1.2208 1.4448 1.2193 1.5478 1.1044 1.1005 1.5183 1.5386 1.1073 1.1067 1.1065 1.1039 1.1033 1.104 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 7 1 1 1 7 7 11 8 8 8 9 9 13 4 4 4 5 5 15 1 1 2 6 6 6 17 17 18 3 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 8 10 7 11 12 11 12 12 9 13 14 13 14 14 5 15 16 15 16 16 2 6 6 17 18 19 18 19 19 4 116.2883 149.3315 109.5547 109.7501 104.9424 110.6107 110.9994 110.8298 112.8662 107.6983 107.8152 111.2478 111.3999 105.4475 110.7735 110.6491 108.6957 109.2995 109.0042 108.3659 122.627 110.0843 127.2884 111.1262 110.2006 111.123 108.4659 107.3856 108.4314 172.7246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 8 8 8 5 5 10 10 10 7 1 1 1 11 11 11 12 12 12 9 9 13 13 14 14 8 8 8 13 13 13 14 14 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 8 8 7 7 7 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 11 12 2 6 5 15 16 3 4 15 16 4 15 16 4 15 16 1 2 1 2 1 2 17 18 19 17 18 19 17 18 -84.5523 37.0783 156.2126 1.0551 -178.7843 -72.6202 48.7595 167.641 179.4162 -172.7094 65.119 -53.1556 66.1789 -55.9928 -174.2674 -57.2774 -179.4491 62.2763 178.1499 -1.6801 -58.6595 121.5105 54.6825 -125.1475 58.7066 178.9708 -60.8103 -62.49 57.7742 177.9931 -179.8337 -59.5695 -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 0 134.0691 AuxInfo=1/0/N:9,6,7,5,10,8,4,3,2,1/CRV:5.2,6.3,7.2,8.1,9.1/rA:19OO1O1N2CCCC3CC2HHHHHHHHH/rB:;;;s1;;s4s5;s1s2s6;s6;s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.259982 0.000000 5.649867 5.673181 0.000000 3.716451 4.277710 2.389163 0.000000 1.450129 2.707837 4.264804 2.470427 0.000000 2.339807 2.466004 7.653034 5.791311 3.710567 0.000000 2.431167 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-0.00973 0.03078 0.06282 0.00547 -0.02000 0.02930 -0.04460 -0.02061 0.06796 0.04242 -0.08940 -0.14896 0.17015 0.04212 0.07891 0.00925 0.00561 0.03074 0.01595 0.02161 -0.01302 -0.00369 -0.00584 0.00128 -0.01510 0.00506 -0.02284 0.02757 0.02631 0.00809 0.02994 -0.04857 0.06266 0.12573 0.03666 -0.05262 -0.03243 -0.00292 -0.02408 0.02438 -0.01459 -0.00141 -0.01168 0.04551 -0.02072 -0.04143 0.07687 -0.01441 0.01149 -0.07406 0.02163 -0.05640 0.01544 -0.03951 -0.05775 -0.04270 0.01863 -0.00078 -0.00738 -0.14500 0.06316 0.10295 0.00770 -0.05902 -0.00316 0.01665 -0.00305 0.04067 0.04879 -0.12882 -0.09547 0.16038 -0.03725 0.15634 0.06085 0.16288 -0.10828 0.06758 -0.93029 0.64361 0.46928 0.71264 0.10750 -0.19790 0.22282 0.10394 -0.00624 -0.04035 -0.02676 0.01283 0.01346 -0.00056 0.01577 0.00480 -0.00723 0.00112 -0.00012 -0.00059 -0.00107 -0.00006 0.00031 -0.00030 0.00014 0.00155 0.00049 0.00067 0.00033 -0.00056 0.00344 -0.00057 -0.00207 -0.00893 -0.00420 -0.00405 0.00467 -0.00915 0.02661 -0.00514 0.00037 0.01349 0.02687 0.00411 -0.00631 0.00818 -0.02198 -0.01165 0.04262 0.02428 -0.06186 -0.12261 0.12220 0.04270 0.06205 0.02988 0.01296 0.03312 -0.00169 0.09119 -0.02987 -0.04070 0.01418 0.16367 -0.43466 -0.32089 -0.05917 0.08196 -0.08485 -0.42572 0.88621 -0.39732 0.98104 1.65104 0.45713 -0.37343 -0.35337 -0.22444 0.02085 0.08049 0.14312 -0.08204 -0.08022 0.09059 -0.16535 -0.17609 0.76082 -0.10889 0.24128 -0.33035 0.33310 -0.29111 0.17367 -0.98277 -0.51509 0.18770 -0.14717 0.27378 -0.17397 -1.01480 0.65746 0.22490 -0.49388 -0.07688 0.09047 0.06363 -0.23462 -0.10994 -0.20809 0.72222 0.45930 -0.76053 -0.03522 -0.83508 -0.03160 -0.51197 0.10286 -0.05071 1.85027 -1.18361 -0.77992 -1.14364 -0.33320 0.14011 0.33180 0.47391 0.06133 0.26737 -0.17848 -0.07561 -0.05627 -0.01794 -0.07894 -0.01894 0.12278 -0.01054 0.00153 -0.00676 0.03763 0.00000 0.00004 -0.00001 -0.00001 -0.00019 -0.00003 0.00000 0.00001 -0.00024 -0.00045 0.00032 0.00186 -0.00146 -0.00010 0.03903 0.04770 -0.05804 0.10422 -0.04527 0.00706 -0.03892 -0.00646 -0.03334 0.03209 -0.05014 -0.00796 -0.04765 -0.06765 0.12225 0.09882 -0.01576 -0.10258 0.13406 -0.12553 -0.00447 0.00240 -0.01854 -0.00415 -0.00342 0.00220 0.00323 -0.00437 -0.00155 0.00384 -0.02796 0.03326 -0.02056 0.01915 0.05220 0.00845 0.13762 0.01117 -0.01041 0.02161 0.03601 0.05688 -0.05882 -0.02154 -0.00201 -0.05636 -0.05587 -0.00495 -0.06566 0.00844 0.02791 0.00865 -0.00236 0.00155 0.00166 0.00461 -0.00024 0.05011 -0.04164 -0.02541 -0.00726 -0.04123 0.02467 -0.02781 -0.14841 0.07849 0.09469 0.01692 0.02742 0.01140 0.02260 -0.07965 0.11594 -0.06354 0.11255 -0.22521 0.06218 0.18452 0.31248 -0.06598 0.05780 -0.06922 -0.29987 0.83718 0.25846 0.97181 -0.08348 0.04672 -0.17460 0.34060 0.18740 0.00409 -0.01513 -0.05877 0.01173 0.01389 -0.00254 0.01804 0.00571 -0.00511 0.00078 0.00004 -0.00131 0.00225 0.00000 -0.00038 0.00031 0.00002 0.00000 -0.00001 -0.00029 -0.00019 0.00032 0.00389 -0.00035 -0.00248 0.00689 0.00059 -0.00038 0.00406 -0.01157 0.02690 -0.01596 0.00112 -0.00546 0.00146 -0.02701 0.02056 -0.03787 -0.01620 -0.01064 -0.04045 0.06840 0.07143 -0.01639 -0.08594 0.11462 -0.10347 -0.01561 0.00663 -0.02236 0.00559 0.09466 -0.05361 0.00595 0.10041 0.22610 -0.40574 -0.53830 0.44689 -0.10686 0.18660 0.20792 -0.55045 1.79563 0.31111 0.46329 0.56695 0.29027 0.69210 -0.50986 -0.34121 0.06007 -0.42654 0.12009 0.17661 -0.29023 0.10974 0.11257 -0.28223 0.30003 -0.14857 0.17930 0.22365 0.39004 0.96519 0.31448 0.09311 -0.48613 -0.31913 -0.00380 -0.10166 -0.11577 -0.00004 0.44761 0.31613 -0.19046 0.02493 0.16868 0.10042 -0.00092 -0.16111 0.39466 0.84556 -0.60854 -0.26410 -1.30785 0.04792 -0.00596 0.27700 0.75817 -1.68803 -0.53025 -1.03564 0.63512 0.05817 0.06407 -0.24411 -0.09724 0.00037 -0.24053 0.32108 -0.02120 -0.03401 0.01853 -0.13141 -0.04777 0.08485 -0.00125 0.00037 0.00033 -0.04579 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13236 0.85930 0.95093 0.87688 1.07494 1.14456 1.22061 0.26398 0.30966 0.41684 1.13244 0.85923 0.97349 0.83152 1.21064 1.14643 1.05884 0.36904 0.35488 0.27359 1.13253 0.85911 0.99032 0.81143 1.09587 1.16882 1.12673 0.28517 0.38032 0.27108 1.15941 0.83086 0.85638 0.63302 0.98640 1.06427 0.97277 0.06326 0.32290 0.12718 1.17442 0.81417 0.75436 0.59854 0.72333 0.92261 0.94567 0.03421 0.14812 0.17770 1.17421 0.81425 0.72546 0.64406 0.85184 0.94544 0.89981 0.07989 0.20675 0.14182 1.17433 0.81432 0.73564 0.65960 0.75444 0.92381 0.95628 0.05326 0.16157 0.19820 1.17461 0.81393 0.81316 0.21404 0.88535 0.77249 0.80671 0.04289 0.09554 0.10122 1.17420 0.81442 0.72549 0.67778 0.88977 0.93438 0.90049 0.16897 0.22999 0.16735 1.17448 0.81432 0.79579 0.24580 0.86953 0.81607 0.86331 0.08910 0.14019 0.13951 0.51104 0.25656 0.51191 0.24707 0.50449 0.26219 0.50500 0.24502 0.50437 0.22724 0.50593 0.25826 0.50960 0.24767 0.51332 0.25796 0.51265 0.26280 -3.2771 0.0609 1.9938 3.8364 -65.5345 -58.7503 -61.8458 -2.1859 2.8615 -2.6775 -3.4910 3.2932 0.1978 -2.1859 2.8615 -2.6775 -87.0085 -12.5304 17.7826 0.5309 -27.6153 31.6353 -12.0222 -7.9397 6.5751 9.7398 -2706.2862 -282.3327 -277.4782 -309.6384 253.1935 -261.6709 11.2907 177.5693 13.0834 -473.0050 -523.0450 -94.8079 20.1774 50.9422 -100.6865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:9,6,7,5,10,8,4,3,2,1/CRV:5.2,6.3,7.2,8.1,9.1/rA:19OO1O1N2CCCC3CC2HHHHHHHHH/rB:;;;s1;;s4s5;s1s2s6;s6;s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.334824 0.000000 5.870568 6.025958 0.000000 3.750044 4.410029 2.435189 0.000000 1.483536 2.755116 4.437162 2.463622 0.000000 2.400735 2.483409 7.946224 5.885735 3.780850 0.000000 2.476599 3.286180 3.779686 1.444838 1.547765 4.496800 0.000000 1.410012 1.250047 6.465183 4.518326 2.458024 1.518258 3.204914 0.000000 3.778652 2.904650 8.853930 6.964703 5.002477 1.538619 5.611585 2.547139 0.000000 4.743814 5.080831 1.220780 1.219326 3.346730 6.846096 2.570010 5.398744 7.823379 0.000000 2.127852 2.460558 4.236790 2.786200 1.104359 4.043693 2.195127 2.595807 5.034827 3.324443 0.000000 2.062512 3.767183 4.563676 2.721210 1.100511 4.435519 2.197159 3.302937 5.779550 3.543473 1.815237 0.000000 2.623863 3.165785 8.153625 5.921451 4.035285 1.107316 4.482377 2.133879 2.197356 6.990307 4.544544 4.630694 0.000000 2.594431 3.184259 8.357478 6.319546 4.002120 1.106686 4.991070 2.134946 2.198794 7.272336 4.268913 4.422640 1.761737 0.000000 2.761262 2.768594 4.101514 2.106981 2.179882 4.279487 1.106474 2.982578 5.150105 2.987674 2.500349 3.101293 4.297816 4.980558 0.000000 2.659308 3.920709 4.508147 2.080511 2.174120 4.572679 1.103860 3.548831 5.799321 3.295238 3.094539 2.538614 4.297976 5.045820 1.792338 0.000000 4.118286 2.854248 8.680048 6.845323 5.191507 2.192764 5.518090 2.811116 1.103275 7.670691 5.209470 6.095356 2.570450 3.117288 4.867642 5.720033 0.000000 4.577349 3.993522 9.889144 7.916676 5.910625 2.181586 6.525635 3.496877 1.104015 8.829086 6.029351 6.603121 2.527030 2.540294 6.108906 6.590916 1.790995 0.000000 4.110319 2.900394 8.896923 7.214623 5.181894 2.192728 5.959362 2.827267 1.103281 7.952605 4.989603 5.950900 3.116270 2.560657 5.504246 6.318875 1.778162 1.790612 0.000000 4.4195614 0.4384655 0.4179104 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2827 LenP2D= 9932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.28D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -513.580557039276 -513.542238040845 0.038318998431 -513.738030067029 -0.195792026183 -513.711115267448 0.026914799581 -513.792702456122 -0.081587188674 -513.814013986817 -0.021311530695 -513.816294498248 -0.002280511431 -513.816587955466 -0.000293457219 -513.816594080811 -0.000006125345 -513.816541011571 0.000053069240 -513.816540972417 0.000000039154 -513.816541074762 -0.000000102345 -513.816541090859 -0.000000016097 -513.816541113653 -0.000000022794 -513.816541114491 -0.000000000838 -513.816541114514 -0.000000000023 -513.816541114507 0.000000000006 -513.816541115 17 5.119617905344e+02 -2.200930631577e+03 6.758431928031e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25674008. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28929732e+00 2.39657375e-02 7.84418066e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011051612 0.012938382 0.015476646 0.019309749 -0.041581748 -0.053499989 0.050814814 0.009287410 -0.059229187 -0.006823174 -0.005841318 -0.007809791 0.004319002 0.006857969 0.003024120 -0.006534488 -0.001263857 0.011349027 0.003339092 -0.006880183 0.014542691 -0.018401910 0.032283330 0.047644409 -0.009293310 -0.006759008 -0.006176997 -0.037420844 -0.003396103 0.058395838 0.003823162 -0.001030856 -0.001718261 0.007095929 -0.003003754 -0.003968955 0.000071732 0.000601249 -0.003733298 0.004733327 -0.004266012 -0.005272983 0.002063525 0.008118064 0.000529969 -0.003869851 0.002402371 -0.009192107 0.001597095 -0.002078074 -0.000983935 -0.003794213 -0.000695899 0.002631140 0.000021976 0.004308039 -0.002008338 0.059229187 0.019365664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -513.829718895001 -513.829801244066 -0.000082349065 -513.829801244673 -0.000000000607 -513.829856828476 -0.000055583802 -513.829855334187 0.000001494289 -513.829857039641 -0.000001705454 -513.829857063555 -0.000000023914 -513.829857068900 -0.000000005345 -513.829857069641 -0.000000000741 -513.829857069764 -0.000000000123 -513.829857069761 0.000000000003 -513.829857070 11 5.114540539741e+02 -2.181425254815e+03 6.664222314525e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25671291. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 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 -18.820388 -18.808937 -18.776780 -14.041977 -10.042260 -10.036070 -9.975364 -9.974359 -9.927378 -9.897940 -1.021692 -1.006729 -0.946062 -0.887662 -0.742139 -0.717663 -0.645553 -0.587631 -0.514270 -0.505770 -0.470639 -0.445793 -0.438774 -0.425941 -0.420088 -0.414055 -0.395474 -0.385610 -0.367554 -0.358774 -0.345591 -0.335302 -0.316201 -0.313498 -0.280309 -0.254632 -0.246860 -0.242913 -0.060555 -0.022450 0.001018 0.018632 0.066901 0.078587 0.091409 0.096919 0.106421 0.130017 0.145260 0.153864 0.156053 0.166409 0.180523 0.183043 0.184071 0.189835 0.193658 0.221753 0.228705 0.244930 0.253567 0.260978 0.268791 0.274676 0.287691 0.314017 0.321985 0.342256 0.356145 0.369678 0.379113 0.407101 0.424671 0.440458 0.474205 0.502656 0.572947 0.610213 0.612749 0.623318 0.639685 0.690029 0.722254 0.748190 0.773637 0.790216 0.820654 0.843321 0.854256 0.871992 0.882222 0.899062 0.917575 0.943448 1.010654 1.051011 1.056782 1.072852 1.078888 1.099562 1.182258 1.191961 1.245201 1.334274 1.351363 1.587116 1.649523 1.687483 22.333513 22.373452 22.457135 22.555178 22.565619 22.633846 31.449418 41.457826 41.490708 41.518891 29.115926 29.117795 29.117001 22.045610 15.957653 15.954001 15.958716 15.959176 15.956479 15.957671 2.482183 2.764761 2.808609 2.166718 1.610814 1.552057 1.694771 1.520383 1.706589 1.564584 1.236074 1.390940 1.239719 2.409168 1.713932 1.745875 1.615330 1.553136 1.516787 1.521414 1.378152 1.211648 1.451127 1.784711 2.350296 2.047906 2.167528 2.381784 2.241195 2.235072 2.285526 2.047641 2.149760 1.327918 1.189272 1.335007 1.146601 1.647822 1.189554 1.468234 1.193129 1.060056 1.348624 1.300236 1.313787 1.533154 2.002427 1.044727 1.212288 1.680168 1.529233 1.440143 1.571561 1.590868 1.476078 1.386165 1.663373 1.492371 1.881564 2.419978 2.198024 1.718296 2.124993 1.836937 2.694406 3.368603 2.191370 2.226590 2.254831 2.258327 2.554445 2.692272 2.497025 2.662475 2.626717 2.702652 2.726440 2.651013 3.962211 2.867304 3.159323 3.120597 2.778393 3.132635 2.853332 2.643226 2.499610 2.553372 2.624931 2.668896 2.975017 2.827478 3.424396 2.884269 3.024131 4.960635 5.094316 5.197319 57.408665 57.404963 57.408132 57.400958 57.382635 57.378186 80.067346 105.846414 105.849235 105.842809 5.114540539741D+02 PT1352.400S Tue Oct 3 00:03:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C H H H H H H H H H -0.250070 -0.210097 -0.121362 -0.016443 -0.293113 -0.483529 -0.431447 0.280043 -0.682838 0.051910 0.232403 0.241022 0.233325 0.249985 0.268397 0.235815 0.242731 0.228716 0.224552 0.00000 -10.03607 -9.97536 -9.97436 -9.92738 -9.89794 -1.02169 -1.00673 -0.94606 -0.88766 -0.74214 -0.71766 -0.64555 -0.58763 -0.51427 -0.50577 -0.47064 -0.44579 -0.43877 -0.42594 -0.42009 -0.41405 -0.39547 -0.38561 -0.36755 -0.35877 -0.34559 -0.33530 -0.31620 -0.31350 -0.28031 -0.25463 -0.24686 -0.24291 -0.06055 -0.02245 0.00102 0.01863 0.06690 0.07859 0.09141 0.09692 0.10642 0.13002 0.14526 0.15386 0.15605 0.16641 0.18052 0.18304 0.18407 0.18983 0.19366 0.22175 0.22871 0.24493 0.25357 0.26098 0.26879 0.27468 0.28769 0.31402 0.32199 0.34226 0.35615 0.36968 0.37911 0.40710 0.42467 0.44046 0.47420 0.50266 0.57295 0.61021 0.61275 0.62332 0.63968 0.69003 0.72225 0.74819 0.77364 0.79022 0.82065 0.84332 0.85426 0.87199 0.88222 0.89906 0.91757 0.94345 1.01065 1.05101 1.05678 1.07285 1.07889 1.09956 1.18226 1.19196 1.24520 1.33427 1.35136 1.58712 1.64952 1.68748 22.33351 22.37345 22.45714 22.55518 22.56562 22.63385 31.44942 41.45783 41.49071 41.51889 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 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 -18.82039 -18.80894 -18.77678 -14.04198 -10.04226 -10.03607 -9.97536 -9.97436 -9.92738 -9.89794 -1.02169 -1.00673 -0.94606 -0.88766 -0.74214 -0.71766 -0.64555 -0.58763 -0.51427 -0.50577 -0.47064 -0.44579 -0.43877 -0.42594 -0.42009 -0.41405 -0.39547 -0.38561 -0.36755 -0.35877 -0.34559 -0.33530 -0.31620 -0.31350 -0.28031 -0.25463 -0.24686 -0.24291 -0.06055 -0.02245 0.00102 0.01863 0.06690 0.07859 0.09141 0.09692 0.10642 0.13002 0.14526 0.15386 0.15605 0.16641 0.18052 0.18304 0.18407 0.18983 0.19366 0.22175 0.22871 0.24493 0.25357 0.26098 0.26879 0.27468 0.28769 0.31402 0.32199 0.34226 0.35615 0.36968 0.37911 0.40710 0.42467 0.44046 0.47420 0.50266 0.57295 0.61021 0.61275 0.62332 0.63968 0.69003 0.72225 0.74819 0.77364 0.79022 0.82065 0.84332 0.85426 0.87199 0.88222 0.89906 0.91757 0.94345 1.01065 1.05101 1.05678 1.07285 1.07889 1.09956 1.18226 1.19196 1.24520 1.33427 1.35136 1.58712 1.64952 1.68748 22.33351 22.37345 22.45714 22.55518 22.56562 22.63385 31.44942 41.45783 41.49071 41.51889 0.58055 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09232 0.00106 0.08655 0.01010 0.01112 0.02149 0.00273 -0.02670 -0.03219 -0.01362 -0.00191 -0.00152 0.00450 0.01308 0.01906 0.00879 -0.00670 0.00051 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13242 0.85927 0.95173 0.90008 1.02921 1.18963 1.19260 0.22809 0.38917 0.38827 1.13254 0.85915 0.97700 0.85761 1.24873 1.07594 1.05101 0.41255 0.38533 0.23937 1.13262 0.85905 0.99176 0.83752 1.08267 1.16636 1.10565 0.29952 0.39279 0.31392 1.15917 0.83118 0.83556 0.56739 0.99249 1.06607 1.02520 0.01742 0.31171 0.16888 1.17444 0.81416 0.75260 0.61082 0.71210 0.90971 0.95742 0.03731 0.13504 0.18815 1.17423 0.81423 0.72624 0.64085 0.85410 0.92558 0.90770 0.10449 0.17451 0.15967 1.17432 0.81434 0.73855 0.64276 0.75160 0.91980 0.97070 0.05846 0.13424 0.20479 1.17471 0.81397 0.81286 0.24388 0.86026 0.73039 0.82510 0.05333 0.13019 0.07028 1.17423 0.81442 0.72477 0.68314 0.89367 0.91039 0.90634 0.18101 0.19981 0.16831 1.17446 0.81456 0.78511 0.25975 0.87831 0.81619 0.84250 0.09329 0.13949 0.15150 0.50872 0.24850 0.51376 0.24194 0.50594 0.24978 0.50594 0.24642 0.50894 0.22474 0.51124 0.24739 0.50884 0.26089 0.51037 0.27112 0.50899 0.26067 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C H H H H H H H H H -0.260472 -0.239230 -0.181860 0.024905 -0.291742 -0.481607 -0.409575 0.285029 -0.656095 0.044837 0.242780 0.244297 0.244285 0.247633 0.266315 0.241371 0.230275 0.218505 0.230348 0.00000 -1.32859176e+00 -1.60313243e-01 1.10208192e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3769 -0.4075 2.8012 4.4064 -68.7813 -57.0794 -64.0600 -3.2765 3.5823 -0.7611 -5.4744 6.2275 -0.7531 -3.2765 3.5823 -0.7611 -110.7912 -24.7631 22.3785 -1.9288 -32.5963 44.6530 -8.3475 -12.1780 6.8200 12.5340 -3014.7435 -266.5973 -295.9748 -357.7595 297.8641 -262.9178 18.3636 181.5891 11.8211 -512.4758 -565.1190 -95.9470 38.5036 61.6628 -104.5937 0 -513.8298571 6.596E-9 1.839E-5 -4.0700651,4.6299911,-0.559926,-2.4360204,2.6633427,-0.5658482 C01 [X(C6H9N1O3)] -1.3285918 -0.1603132 1.1020819 @ 0.000012492 0.000021709 0.000010100 -0.000004237 -0.000004108 0.000012971 -0.000000742 -0.000039092 0.000006794 -0.000006973 -0.000046605 -0.000003778 -0.000004259 -0.000012480 0.000003627 0.000021978 0.000039423 0.000043340 0.000007718 0.000006235 -0.000004354 -0.000012188 -0.000008137 -0.000031499 -0.000026380 -0.000028054 -0.000026138 -0.000008702 0.000078864 -0.000001945 0.000002808 0.000003214 -0.000002825 0.000000744 0.000000617 0.000000782 0.000000456 -0.000011807 -0.000010795 -0.000001907 -0.000009785 -0.000006281 0.000003349 -0.000001192 0.000001443 0.000004996 0.000000746 0.000000377 0.000002728 0.000001767 0.000008624 0.000002172 0.000006990 -0.000000308 0.000005948 0.000001696 -0.000000138 134.0691 AuxInfo=1/0/N:9,6,7,5,10,8,4,3,2,1/CRV:5.2,6.3,7.2,8.1,9.1/rA:19OO1O1N2CCCC3CC2HHHHHHHHH/rB:;;;s1;;s4s5;s1s2s6;s6;s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000134347 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.0691 0 1 AuxInfo=1/0/N:9,6,7,5,10,8,4,3,2,1/CRV:5.2,6.3,7.2,8.1,9.1/rA:19OO1O1N2CCCC3CC2HHHHHHHHH/rB:;;;s1;;s4s5;s1s2s6;s6;s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31640.inp" -scrdir="/scratch/" chk=000134347-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 000134347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000100 0.000032 0.101683 0.039390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.403430e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 489.7191245642 118 276 118 38 38 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:9,6,7,5,10,8,4,3,2,1/CRV:5.2,6.3,7.2,8.1,9.1/rA:19OO1O1N2CCCC3CC2HHHHHHHHH/rB:;;;s1;;s4s5;s1s2s6;s6;s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.334823 0.000000 5.870568 6.025958 0.000000 3.750044 4.410028 2.435189 0.000000 1.483536 2.755115 4.437162 2.463621 0.000000 2.400735 2.483409 7.946223 5.885735 3.780850 0.000000 2.476599 3.286179 3.779685 1.444838 1.547765 4.496800 0.000000 1.410011 1.250047 6.465182 4.518326 2.458024 1.518258 3.204913 0.000000 3.778652 2.904651 8.853930 6.964703 5.002477 1.538619 5.611585 2.547139 0.000000 4.743815 5.080831 1.220779 1.219327 3.346731 6.846096 2.570011 5.398744 7.823380 0.000000 2.127852 2.460557 4.236790 2.786200 1.104359 4.043693 2.195127 2.595807 5.034827 3.324444 0.000000 2.062512 3.767182 4.563676 2.721210 1.100511 4.435519 2.197159 3.302936 5.779550 3.543474 1.815236 0.000000 2.623863 3.165786 8.153626 5.921451 4.035285 1.107316 4.482377 2.133880 2.197356 6.990308 4.544544 4.630694 0.000000 2.594431 3.184260 8.357478 6.319546 4.002120 1.106687 4.991070 2.134946 2.198795 7.272337 4.268913 4.422639 1.761737 0.000000 2.761262 2.768594 4.101514 2.106981 2.179881 4.279487 1.106474 2.982578 5.150105 2.987675 2.500349 3.101293 4.297816 4.980558 0.000000 2.659309 3.920708 4.508148 2.080512 2.174120 4.572678 1.103861 3.548831 5.799321 3.295239 3.094540 2.538614 4.297976 5.045820 1.792339 0.000000 4.118286 2.854248 8.680047 6.845323 5.191507 2.192764 5.518090 2.811116 1.103275 7.670691 5.209471 6.095356 2.570450 3.117288 4.867641 5.720033 0.000000 4.577348 3.993522 9.889143 7.916675 5.910625 2.181586 6.525635 3.496877 1.104014 8.829087 6.029351 6.603121 2.527029 2.540294 6.108905 6.590915 1.790995 0.000000 4.110318 2.900394 8.896923 7.214623 5.181894 2.192728 5.959362 2.827267 1.103281 7.952605 4.989603 5.950900 3.116270 2.560658 5.504245 6.318875 1.778162 1.790612 0.000000 C6H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:9,6,7,5,10,8,4,3,2,1/CRV:5.2,6.3,7.2,8.1,9.1/rA:19OO1O1N2CCCC3CC2HHHHHHHHH/rB:;;;s1;;s4s5;s1s2s6;s6;s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 4.4195624 0.4384655 0.4179104 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= 3081 NPrTT= 15813 LenC2= 2827 LenP2D= 9932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.28D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -513.589274867057 -513.459911221518 0.129363645538 -513.686890892466 -0.226979670948 -513.621407105355 0.065483787111 -513.810177804381 -0.188770699026 -513.824753760892 -0.014575956511 -513.829621763791 -0.004868002899 -513.829877356730 -0.000255592939 -513.829886602745 -0.000009246015 -513.829861984949 0.000024617796 -513.829861378236 0.000000606713 -513.829862113408 -0.000000735173 -513.829862113921 -0.000000000513 -513.829862129941 -0.000000016019 -513.829862134051 -0.000000004110 -513.829862134562 -0.000000000511 -513.829862134570 -0.000000000008 -513.829862135 17 5.114540480664e+02 -2.181425333084e+03 6.664222983188e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25671487. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25661869. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.07D-15 1.67D-09 XBig12= 1.34D+02 5.70D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.07D-15 1.67D-09 XBig12= 1.21D+02 2.90D+00. 57 vectors produced by pass 2 Test12= 5.07D-15 1.67D-09 XBig12= 5.19D-01 1.03D-01. 57 vectors produced by pass 3 Test12= 5.07D-15 1.67D-09 XBig12= 2.41D-04 1.69D-03. 34 vectors produced by pass 4 Test12= 5.07D-15 1.67D-09 XBig12= 3.66D-08 3.51D-05. 5 vectors produced by pass 5 Test12= 5.07D-15 1.67D-09 XBig12= 4.95D-12 2.71D-07. 1 vectors produced by pass 6 Test12= 5.07D-15 1.67D-09 XBig12= 4.52D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 268 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.086 -9.108 69.921 9.073 -2.988 56.066 174.479 -39.208 147.842 27.645 -14.510 90.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT421.300S Tue Oct 3 00:05:06 2017 -18.82039 -18.80893 -18.77678 -14.04197 -10.04226 -10.03606 -9.97536 -9.97436 -9.92738 -9.89794 -1.02169 -1.00673 -0.94606 -0.88766 -0.74214 -0.71766 -0.64555 -0.58763 -0.51427 -0.50577 -0.47064 -0.44579 -0.43877 -0.42594 -0.42009 -0.41405 -0.39547 -0.38561 -0.36755 -0.35877 -0.34559 -0.33530 -0.31620 -0.31350 -0.28031 -0.25463 -0.24686 -0.24291 -0.06055 -0.02244 0.00102 0.01865 0.06690 0.07859 0.09142 0.09692 0.10642 0.13003 0.14528 0.15387 0.15605 0.16640 0.18054 0.18305 0.18408 0.18984 0.19366 0.22179 0.22872 0.24495 0.25358 0.26098 0.26879 0.27469 0.28770 0.31402 0.32198 0.34226 0.35614 0.36967 0.37912 0.40707 0.42467 0.44050 0.47419 0.50265 0.57295 0.61021 0.61275 0.62332 0.63968 0.69002 0.72227 0.74820 0.77365 0.79024 0.82066 0.84333 0.85425 0.87201 0.88222 0.89905 0.91757 0.94345 1.01066 1.05102 1.05678 1.07286 1.07889 1.09956 1.18227 1.19198 1.24522 1.33428 1.35138 1.58712 1.64953 1.68751 22.33352 22.37345 22.45714 22.55517 22.56563 22.63384 31.44943 41.45783 41.49071 41.51889 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C H H H H H H H H H -0.260511 -0.239232 -0.181872 0.024809 -0.291684 -0.481610 -0.409502 0.285038 -0.656177 0.044899 0.242773 0.244282 0.244283 0.247642 0.266306 0.241361 0.230299 0.218524 0.230372 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.260511 -0.239232 -0.181872 0.024809 0.195370 0.010315 0.098164 0.285038 0.023018 0.044899 0.00000 1.46452753e+00 -8.93685979e-01 2.49231885e-01 1.14085567e+02 -9.10823222e+00 6.99205022e+01 9.07316755e+00 -2.98782018e+00 5.60660928e+01 -18.8111 -2.3621 -0.0008 -0.0008 -0.0005 6.4489 34.0463 37.2121 47.6392 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 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 33.8626 36.7242 44.0642 63.2022 81.8858 161.2485 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