Gaussian 09 GINC-KIMIK2026 CBGUSER 000066135 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:10,7,12,11,9,8,5,4,3,6,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:23O1NC3C3CC3CC3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s3;s4;s7;s8;s9s11;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29820.inp" -scrdir="/scratch/" chk=000066135.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 4 4 5 5 5 7 7 7 8 8 9 9 10 10 10 11 11 12 6 3 6 7 4 8 5 9 6 13 14 10 15 16 11 17 12 18 19 20 21 12 22 23 1.2222 1.4011 1.402 1.4435 1.3943 1.3835 1.4948 1.3826 1.5313 1.093 1.093 1.5147 1.0963 1.0947 1.397 1.0838 1.3972 1.0845 1.0949 1.0952 1.0943 1.406 1.0868 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 6 2 2 4 3 3 5 4 4 4 6 6 13 1 1 2 2 2 2 10 10 15 3 3 11 4 4 12 7 7 7 19 19 20 8 8 12 9 9 11 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 7 7 4 8 8 5 9 9 6 13 14 13 14 14 2 5 5 10 15 16 15 16 16 11 17 17 12 18 18 19 20 21 20 21 21 12 22 22 11 23 23 111.1751 124.4098 124.415 109.1242 129.1116 121.7641 109.8071 121.017 129.176 102.7525 111.4518 111.4585 109.5133 109.5119 111.7622 128.2625 124.5964 107.1411 111.4887 108.0424 110.206 108.605 111.1966 107.1379 117.6453 122.3277 120.0266 118.0491 121.2939 120.657 111.214 111.1467 110.3948 107.669 108.1337 108.1566 120.7776 119.7234 119.4989 120.7469 119.7248 119.5283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 7 7 3 3 7 7 3 3 3 6 6 6 2 2 8 8 2 2 4 4 3 3 3 9 9 9 3 3 5 5 4 4 13 13 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 4 4 18 18 8 8 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 3 3 3 3 6 6 6 6 7 7 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 8 4 8 1 5 1 5 10 15 16 10 15 16 5 9 5 9 11 17 11 17 6 13 14 6 13 14 12 18 12 18 1 2 1 2 1 2 19 20 21 19 20 21 19 20 21 12 22 12 22 11 23 11 23 9 23 9 23 0.0106 179.9587 -179.9976 -0.0495 -179.9835 -0.015 0.0248 179.9933 90.0043 -150.7309 -33.9793 -90.005 29.2597 146.0113 -0.0015 179.9578 -179.9541 0.0052 -179.9733 -0.2071 -0.031 179.7352 -0.0071 117.1798 -117.1954 -179.9621 -62.7752 62.8495 0.0127 -179.98 179.9633 -0.0294 179.983 0.0131 61.4268 -118.5431 -61.4537 118.5764 -61.43 58.519 178.5369 179.64 -60.411 59.6069 61.9924 -178.0586 -58.0407 0.0393 179.9488 -179.7325 0.177 -0.0041 -179.984 179.9887 0.0088 -0.0225 179.9574 -179.9322 0.0477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4276 LenP2D= 15256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.38D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.00587 0.00772 0.01445 0.01531 0.01743 0.02024 0.02056 0.02086 0.02100 0.02214 0.02224 0.02238 0.02878 0.04312 0.05106 0.05252 0.05636 0.05804 0.06371 0.08713 0.09646 0.10155 0.12869 0.15668 0.15963 0.16000 0.16000 0.16008 0.16015 0.16289 0.21999 0.22097 0.22625 0.23267 0.24552 0.24919 0.24984 0.25249 0.28487 0.31574 0.32238 0.34027 0.34230 0.34239 0.34314 0.34344 0.34493 0.34638 0.35199 0.35244 0.35473 0.35745 0.38583 0.39813 0.42703 0.43225 0.44203 0.45743 0.46360 0.47804 0.50771 0.85782 RFO step: Lambda=-4.65947961D-07. 1 2 3 0.00148130 0.00000160 0.00000000 0.00000371 0.00000357 0.00000357 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.38043 2.68371 2.66603 2.77837 2.69164 2.66028 2.86408 2.64911 2.91423 2.08860 2.08892 2.91825 2.08647 2.09086 2.67944 2.06858 2.68551 2.07083 2.08689 2.08511 2.08821 2.67232 2.07066 2.06936 1.94211 2.19499 2.14569 1.91075 2.24563 2.12676 1.89042 2.09222 2.30054 1.81258 1.98344 1.98151 1.91084 1.90909 1.86522 2.17948 2.23484 1.86887 1.96881 1.85574 1.89675 1.91869 1.93390 1.88666 2.05344 2.12451 2.10523 2.07898 2.10576 2.09844 1.94810 1.92709 1.91997 1.89063 1.88814 1.88838 2.11432 2.08097 2.08790 2.10064 2.09161 2.09093 -0.00850 -3.14038 -3.12062 0.03069 -3.13493 0.00960 -0.02183 3.12270 1.35699 -2.82192 -0.79476 -1.75187 0.35240 2.37955 0.00358 -3.13424 3.13624 -0.00158 3.13108 -0.00993 0.00027 -3.14074 0.00206 2.07688 -2.06963 3.13926 -1.06910 1.06757 0.00129 3.14104 -3.13549 0.00426 3.13771 -0.00695 1.01375 -2.13091 -1.02468 2.11385 -1.03184 1.07222 -3.12796 -3.09970 -0.99564 1.08736 1.09915 -3.07998 -0.99698 0.00130 3.14159 -3.14087 -0.00057 0.00025 3.14151 -3.13952 0.00175 -0.00158 3.14034 3.14132 0.00006 -0.00004 0.00014 0.00013 -0.00004 0.00001 0.00019 0.00011 0.00012 0.00022 0.00000 -0.00001 0.00006 0.00005 0.00006 0.00005 0.00003 0.00008 0.00003 0.00002 0.00003 0.00002 0.00009 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00003 0.00003 0.00003 -0.00006 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00004 -0.00002 0.00005 -0.00003 0.00007 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00005 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00040 0.00035 0.00016 -0.00024 -0.00012 0.00025 0.00050 0.00027 0.00086 -0.00012 -0.00010 0.00008 0.00019 0.00015 0.00015 0.00009 0.00012 0.00004 0.00011 0.00012 0.00011 0.00017 0.00005 0.00010 0.00003 -0.00026 0.00026 0.00019 0.00003 -0.00023 -0.00002 0.00024 -0.00023 -0.00008 -0.00011 -0.00024 -0.00042 -0.00026 0.00102 0.00003 0.00003 -0.00013 0.00051 0.00009 0.00014 -0.00022 0.00004 -0.00061 0.00008 0.00010 -0.00018 -0.00005 -0.00003 0.00008 0.00025 0.00002 0.00024 -0.00032 -0.00016 -0.00005 0.00008 0.00009 -0.00017 -0.00013 0.00026 -0.00012 0.00054 0.00073 -0.00047 -0.00028 -0.00111 -0.00038 -0.00014 0.00058 -0.00129 -0.00120 -0.00179 -0.00240 -0.00231 -0.00290 -0.00047 0.00006 -0.00064 -0.00011 0.00006 0.00010 0.00027 0.00031 0.00023 -0.00039 0.00071 -0.00039 -0.00100 0.00010 -0.00009 -0.00022 0.00058 0.00046 0.00085 0.00008 0.00125 0.00048 0.00040 -0.00037 0.00000 -0.00023 -0.00012 -0.00029 -0.00052 -0.00042 0.00057 0.00034 0.00045 -0.00024 -0.00014 -0.00028 -0.00018 0.00013 0.00014 0.00025 0.00027 0.00004 0.00002 -0.00006 -0.00008 0.00017 -0.00001 0.00022 0.00000 0.00003 0.00018 -0.00008 -0.00001 0.00017 0.00007 0.00001 0.00005 0.00001 0.00009 -0.00007 -0.00003 0.00003 0.00002 -0.00005 -0.00001 -0.00007 0.00007 0.00004 -0.00005 -0.00002 0.00012 -0.00007 -0.00008 0.00001 0.00007 0.00022 -0.00002 -0.00020 -0.00014 0.00015 0.00009 -0.00013 0.00002 0.00000 -0.00008 0.00005 0.00003 0.00010 -0.00011 0.00017 -0.00005 0.00001 -0.00013 -0.00010 0.00012 -0.00002 -0.00002 -0.00016 0.00019 0.00028 0.00004 -0.00036 -0.00001 0.00006 0.00000 0.00004 -0.00009 0.00005 0.00004 0.00002 -0.00005 -0.00015 0.00082 -0.00133 -0.00036 -0.00033 -0.00041 0.00081 0.00073 0.00015 0.00007 -0.00006 -0.00116 -0.00124 -0.00136 0.00066 0.00062 -0.00023 -0.00027 -0.00107 -0.00046 0.00001 0.00062 -0.00086 -0.00103 -0.00085 -0.00082 -0.00098 -0.00080 0.00014 0.00030 0.00008 0.00025 0.00069 0.00077 0.00065 0.00073 0.00072 0.00080 -0.00016 0.00003 -0.00018 -0.00005 0.00014 -0.00007 0.00014 0.00033 0.00012 0.00040 0.00030 -0.00021 -0.00031 0.00026 -0.00007 0.00010 -0.00023 -0.00054 -0.00021 -0.00044 -0.00011 -0.00022 0.00034 0.00038 -0.00025 -0.00009 0.00043 0.00042 0.00026 0.00103 -0.00005 -0.00009 0.00014 0.00020 0.00024 0.00008 0.00007 0.00014 0.00007 0.00006 0.00011 0.00003 0.00024 0.00009 0.00005 0.00000 -0.00013 0.00019 0.00011 0.00003 -0.00016 0.00021 0.00022 -0.00043 -0.00023 0.00004 -0.00015 -0.00055 -0.00023 0.00102 -0.00003 0.00011 -0.00009 0.00061 -0.00002 0.00031 -0.00027 0.00005 -0.00074 -0.00002 0.00022 -0.00020 -0.00007 -0.00019 0.00026 0.00053 0.00006 -0.00012 -0.00033 -0.00010 -0.00005 0.00012 0.00000 -0.00012 -0.00009 0.00027 -0.00018 0.00039 0.00155 -0.00180 -0.00063 -0.00144 -0.00079 0.00066 0.00132 -0.00114 -0.00113 -0.00184 -0.00356 -0.00355 -0.00426 0.00019 0.00068 -0.00088 -0.00039 -0.00101 -0.00035 0.00028 0.00094 -0.00063 -0.00142 -0.00013 -0.00120 -0.00199 -0.00070 0.00004 0.00009 0.00066 0.00071 0.00153 0.00085 0.00190 0.00121 0.00111 0.00043 -0.00016 -0.00020 -0.00030 -0.00035 -0.00038 -0.00048 0.00071 0.00068 0.00057 0.00016 0.00016 -0.00049 -0.00049 0.00039 0.00008 0.00035 0.00003 -0.00050 -0.00019 -0.00050 -0.00019 2.38021 2.68405 2.66640 2.77812 2.69155 2.66071 2.86450 2.64937 2.91526 2.08855 2.08882 2.91839 2.08667 2.09110 2.67952 2.06864 2.68565 2.07090 2.08695 2.08522 2.08825 2.67256 2.07075 2.06941 1.94211 2.19486 2.14588 1.91086 2.24567 2.12660 1.89063 2.09244 2.30011 1.81235 1.98348 1.98136 1.91029 1.90886 1.86624 2.17945 2.23495 1.86878 1.96942 1.85572 1.89706 1.91842 1.93395 1.88592 2.05343 2.12473 2.10503 2.07891 2.10557 2.09870 1.94862 1.92715 1.91984 1.89029 1.88805 1.88833 2.11444 2.08096 2.08778 2.10055 2.09188 2.09075 -0.00811 -3.13883 -3.12242 0.03006 -3.13637 0.00882 -0.02117 3.12402 1.35585 -2.82305 -0.79661 -1.75543 0.34885 2.37529 0.00377 -3.13356 3.13536 -0.00196 3.13007 -0.01029 0.00055 -3.13981 0.00143 2.07546 -2.06977 3.13806 -1.07109 1.06687 0.00133 3.14113 -3.13483 0.00497 3.13924 -0.00610 1.01565 -2.12969 -1.02356 2.11428 -1.03200 1.07203 -3.12826 -3.10005 -0.99602 1.08688 1.09986 -3.07930 -0.99640 0.00146 -3.14143 -3.14135 -0.00106 0.00064 3.14159 -3.13917 0.00178 -0.00208 3.14015 3.14082 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000042 0.006182 0.001481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.318330e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 4 4 5 5 5 7 7 7 8 8 9 9 10 10 10 11 11 12 6 3 6 7 4 8 5 9 6 13 14 10 15 16 11 17 12 18 19 20 21 12 22 23 1.2597 1.4202 1.4108 1.4702 1.4244 1.4078 1.5156 1.4018 1.5421 1.1052 1.1054 1.5443 1.1041 1.1064 1.4179 1.0946 1.4211 1.0958 1.1043 1.1034 1.105 1.4141 1.0957 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 6 2 2 4 3 3 5 4 4 4 6 6 13 1 1 2 2 2 2 10 10 15 3 3 11 4 4 12 7 7 7 19 19 20 8 8 12 9 9 11 2 2 2 3 3 3 4 4 4 5 5 5 5 5 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 6 6 7 7 3 3 7 7 3 3 3 6 6 6 2 2 8 8 2 2 4 4 3 3 3 9 9 9 3 3 5 5 4 4 13 13 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 4 4 18 18 8 8 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 3 3 3 3 6 6 6 6 7 7 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 8 4 8 1 5 1 5 10 15 16 10 15 16 5 9 5 9 11 17 11 17 6 13 14 6 13 14 12 18 12 18 1 2 1 2 1 2 19 20 21 19 20 21 19 20 21 12 22 12 22 11 23 11 23 9 23 9 -0.487 -179.9303 -178.7983 1.7583 -179.6182 0.5503 -1.2509 178.9176 77.75 -161.6843 -45.5366 -100.375 20.1907 136.3384 0.205 -179.5787 179.6933 -0.0904 179.3977 -0.5692 0.0155 -179.9514 0.1181 118.9966 -118.5813 179.8666 -61.255 61.1671 0.074 179.9686 -179.6506 0.244 179.7773 -0.3982 58.0835 -122.092 -58.7096 121.1148 -59.1199 61.4338 -179.219 -177.5998 -57.046 62.3012 62.9764 -176.4699 -57.1226 0.0743 -180.0001 -179.9584 -0.0328 0.0141 179.9953 -179.881 0.1002 -0.0904 179.9285 179.9844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,7,12,11,9,8,5,4,3,6,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:23O1NC3C3CC3CC3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s3;s4;s7;s8;s9s11;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362570 0.000000 3.498217 1.401068 0.000000 3.549798 2.277538 1.394329 0.000000 2.442158 2.361325 2.364588 1.494848 0.000000 1.222250 1.401977 2.312487 2.364318 1.531293 0.000000 2.983676 1.443488 2.516432 3.666007 3.764106 2.517293 0.000000 4.806062 2.514487 1.383499 2.426772 3.685490 3.660325 3.091784 0.000000 4.885981 3.588441 2.417165 1.382645 2.599528 3.728950 4.900542 2.835115 0.000000 3.643292 2.445412 3.332824 4.439289 4.535044 3.333582 1.514747 3.727810 5.602684 0.000000 5.860011 3.728814 2.378889 2.766182 4.243550 4.651876 4.476112 1.396966 2.436701 5.048281 0.000000 5.892987 4.142049 2.758401 2.383422 3.824295 4.679118 5.216028 2.436865 1.397205 5.844842 1.405962 0.000000 2.791453 3.083737 3.094838 2.150437 1.093028 2.158174 4.419312 4.349293 2.974554 4.891450 4.801282 4.249852 0.000000 2.791589 3.083958 3.095016 2.150527 1.093037 2.158163 4.419567 4.349865 2.975084 5.387999 4.801881 4.250523 1.809790 0.000000 2.673962 2.065365 3.339804 4.301906 4.074954 2.636926 1.096279 4.065478 5.612394 2.134451 5.427211 6.073057 4.750512 4.552473 0.000000 3.933843 2.091339 2.692905 4.000303 4.399942 3.346109 1.094728 2.814655 5.070266 2.166108 4.183339 5.130546 5.172163 4.967458 1.762824 0.000000 5.213306 2.852055 2.166170 3.419000 4.528913 4.188845 2.891509 1.083778 3.918822 3.395512 2.154369 3.416916 5.204108 5.206114 3.894147 2.331536 0.000000 5.332703 4.432206 3.405990 2.155355 2.899567 4.285201 5.814373 3.919603 1.084489 6.507154 3.421750 2.161838 3.042623 3.043244 6.441394 6.063852 5.003298 0.000000 4.322146 2.736221 3.170622 4.298830 4.683808 3.768760 2.166479 3.271820 5.275540 1.094932 4.464244 5.331390 4.964836 5.633447 3.058304 2.535032 2.906366 6.216099 0.000000 3.210223 2.713192 3.734468 4.578152 4.374877 3.149922 2.165853 4.395624 5.796770 1.095211 5.647926 6.243651 4.527897 5.257704 2.486092 3.079806 4.265979 6.582490 1.768137 0.000000 4.427138 3.389756 4.290765 5.471127 5.565276 4.277376 2.155732 4.517806 6.622149 1.094280 5.851815 6.772816 5.952548 6.361019 2.469220 2.497673 3.972218 7.555301 1.772610 1.773093 0.000000 6.867303 4.647711 3.369093 3.852838 5.329283 5.674535 5.191576 2.153617 3.414605 5.665500 1.086775 2.159299 5.871307 5.872313 6.172833 4.735093 2.478135 4.311364 4.982010 6.366641 6.349838 0.000000 6.916512 5.227613 3.844938 3.372035 4.737102 5.713554 6.291429 3.414710 2.153727 6.883450 2.159495 1.086629 5.067427 5.068302 7.154223 6.161033 4.304778 2.488994 6.307458 7.280963 7.797508 2.476648 0.000000 1.6260491 0.8025978 0.5650871 -9.91067 -9.90893 -9.90792 -9.90749 -9.90583 -9.90099 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22.46043 22.51535 22.54626 22.58444 22.63268 22.64439 22.68456 22.70999 22.80948 31.53810 41.56021 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 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|V|V|V -18.74065 -14.04263 -10.00017 -9.94596 -9.93842 -9.91067 -9.90893 -9.90792 -9.90749 -9.90583 -9.90099 -9.88876 -0.97410 -0.90035 -0.78989 -0.74314 -0.70046 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13245 0.85924 0.97258 0.83106 1.10377 1.26746 1.03654 0.23063 0.39581 0.36745 1.15914 0.83098 0.82310 0.70624 0.97500 0.98564 1.15180 0.05993 0.07301 0.42387 1.17430 0.81385 0.76744 0.28222 0.82865 0.97038 0.82182 -0.05242 -0.08639 0.19464 1.17426 0.81393 0.75310 0.35650 0.93680 0.89794 0.80494 -0.07500 -0.11870 0.19824 1.17414 0.81413 0.72438 0.66362 0.86797 0.92235 0.94522 0.08685 0.16294 0.26734 1.17450 0.81407 0.78949 0.24109 0.90532 0.85325 0.74848 0.07586 0.14861 0.15989 1.17422 0.81429 0.73452 0.61909 0.90549 0.84782 0.92297 0.14950 0.10827 0.11409 1.17427 0.81410 0.74805 0.49417 0.92479 0.93206 0.80708 0.03929 0.15428 0.25718 1.17433 0.81405 0.75154 0.53172 0.92869 0.94246 0.77227 0.04857 0.18372 0.23442 1.17420 0.81435 0.72787 0.66771 0.92693 0.92383 0.88245 0.21332 0.21010 0.13574 1.17439 0.81413 0.75509 0.52682 0.92266 0.93203 0.76352 0.03278 0.07425 0.23673 1.17436 0.81416 0.75297 0.51203 0.94086 0.90851 0.77895 0.15951 -0.03230 0.24541 0.50859 0.22468 0.50844 0.22383 0.51388 0.23292 0.51898 0.26089 0.51996 0.23323 0.52076 0.23056 0.51445 0.25938 0.51230 0.23927 0.51354 0.26470 0.51981 0.24919 0.52007 0.24818 -2.2324 1.9419 0.0257 2.9590 -75.6808 -64.4708 -72.0170 9.1914 -0.5403 -2.1498 -4.9579 6.2521 -1.2942 9.1914 -0.5403 -2.1498 -54.3581 -6.9889 -3.1467 -17.1971 24.9221 1.3539 7.2390 -7.6755 -2.9871 -0.1558 -1668.1728 -822.2257 -150.4661 45.4966 -15.5991 -6.3469 -11.4557 -5.7006 -3.0693 -427.0325 -319.0794 -165.6431 -11.9532 -3.7504 -10.2657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,7,12,11,9,8,5,4,3,6,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:23O1NC3C3CC3CC3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s3;s4;s7;s8;s9s11;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368420 0.000000 3.543682 1.420159 0.000000 3.641249 2.322632 1.424354 0.000000 2.521793 2.376229 2.383795 1.515608 0.000000 1.259670 1.410800 2.336910 2.407184 1.542147 0.000000 2.937454 1.470248 2.572764 3.743852 3.798050 2.531342 0.000000 4.861383 2.548878 1.407761 2.475292 3.732201 3.705623 3.160556 0.000000 5.010227 3.642142 2.446047 1.401846 2.663672 3.796275 4.986035 2.865666 0.000000 3.793524 2.511260 3.325864 4.500876 4.645094 3.475325 1.544273 3.640648 5.633486 0.000000 5.950610 3.783258 2.417659 2.817945 4.309727 4.718127 4.565515 1.417897 2.459810 4.977272 0.000000 6.017905 4.207861 2.802843 2.433820 3.905867 4.760355 5.314186 2.466595 1.421110 5.826450 1.414131 0.000000 2.863108 3.131054 3.157792 2.205031 1.105238 2.176400 4.475325 4.445967 3.077534 5.051070 4.919609 4.379311 0.000000 2.864955 3.123659 3.154129 2.203819 1.105407 2.175231 4.477522 4.439785 3.075465 5.524019 4.912717 4.374321 1.775539 0.000000 2.500052 2.072037 3.403586 4.364142 4.056744 2.580819 1.104113 4.174356 5.698100 2.183213 5.556211 6.194079 4.705019 4.575577 0.000000 3.825312 2.104194 2.789466 4.095785 4.413923 3.318569 1.106436 2.973608 5.187012 2.196069 4.358489 5.287863 5.233136 4.980334 1.789478 0.000000 5.239757 2.876171 2.191052 3.473370 4.571874 4.224020 2.945098 1.094645 3.960302 3.249430 2.188564 3.458220 5.297583 5.290844 4.006846 2.510256 0.000000 5.483965 4.497925 3.445545 2.175403 2.976817 4.366141 5.910256 3.961484 1.095837 6.571855 3.452394 2.188289 3.149623 3.149451 6.528318 6.179418 5.056111 0.000000 4.504883 2.796057 3.124185 4.338730 4.803154 3.922440 2.204746 3.091696 5.266075 1.104335 4.300302 5.244123 5.177980 5.761584 3.110987 2.579472 2.640185 6.249204 0.000000 3.465733 2.794796 3.719553 4.640707 4.522120 3.351028 2.188823 4.289613 5.822174 1.103395 5.548988 6.204808 4.705412 5.446862 2.508902 3.109091 4.105162 6.649879 1.789763 0.000000 4.548165 3.455485 4.303701 5.544424 5.673396 4.406249 2.184838 4.457734 6.666778 1.105034 5.802239 6.771310 6.108332 6.493465 2.537284 2.518452 3.853781 7.631062 1.789486 1.788875 0.000000 6.955216 4.703783 3.412775 3.913640 5.403588 5.744313 5.279988 2.174503 3.449271 5.560657 1.095745 2.175426 6.000811 5.993102 6.313699 4.923767 2.510579 4.352981 4.768826 6.227310 6.262710 0.000000 7.055101 5.301840 3.897860 3.426558 4.828834 5.803953 6.398314 3.453549 2.183439 6.864723 2.176733 1.095059 5.206819 5.202012 7.286449 6.330813 4.355999 2.517754 6.217417 7.237980 7.793959 2.500065 0.000000 1.5604407 0.7869275 0.5491481 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4270 LenP2D= 15177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.88D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.713685996855 -516.669795213012 0.043890783842 -516.875188302676 -0.205393089664 -516.910984969484 -0.035796666808 -516.971731224688 -0.060746255204 -516.974145224780 -0.002414000092 -516.974329051619 -0.000183826839 -516.974354664251 -0.000025612632 -516.974356151564 -0.000001487314 -516.974370919873 -0.000014768309 -516.974371098496 -0.000000178623 -516.974371080225 0.000000018271 -516.974371156657 -0.000000076432 -516.974371160482 -0.000000003825 -516.974371160754 -0.000000000272 -516.974371160801 -0.000000000047 -516.974371160815 -0.000000000015 -516.974371161 17 5.151714523336e+02 -2.559475509873e+03 8.493793746161e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.78300299e-01 7.64021157e-01 1.01177874e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.054539932 -0.007996668 -0.003520530 0.003991566 -0.001494869 -0.006136099 0.007357671 0.000345626 0.000434764 -0.005663994 -0.018761340 0.003348766 -0.002958263 0.010800422 -0.001259435 -0.039731996 -0.000185404 0.003485263 0.011127884 -0.000541742 -0.004531142 0.000640034 0.015609462 -0.002202549 -0.003479957 -0.004595456 0.000957682 0.001802820 0.007195319 0.009067242 -0.011051621 0.000035804 0.000688662 -0.014841805 0.007687111 -0.000016061 0.002403707 -0.008383603 0.003153210 0.002099978 -0.008956999 -0.000953267 0.004024849 -0.003379982 -0.004045459 -0.004485188 0.003358788 -0.004041554 0.003515306 0.006705117 -0.001119634 -0.002416687 -0.006911230 0.001210901 -0.004827506 0.003060836 0.003776671 0.003132037 -0.003951630 0.001970980 0.004540647 0.005626362 -0.000376821 -0.003548261 0.004740264 -0.000414719 -0.006171156 -0.000006186 0.000523129 0.054539932 0.009942148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -516.983621313765 -516.983839519303 -0.000218205538 -516.983823656053 0.000015863250 -516.983841086145 -0.000017430092 -516.983878871209 -0.000037785064 -516.983878733851 0.000000137359 -516.983879146340 -0.000000412489 -516.983879188061 -0.000000041721 -516.983879218586 -0.000000030524 -516.983879218904 -0.000000000319 -516.983879218981 -0.000000000076 -516.983879218971 0.000000000010 -516.983879219 12 5.143917214269e+02 -2.539625788300e+03 8.399485268738e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 V V V -18.741199 -14.046343 -10.004108 -9.953196 -9.942641 -9.921171 -9.919494 -9.914509 -9.914129 -9.913583 -9.907920 -9.895206 -0.955821 -0.886253 -0.780723 -0.735997 -0.693890 -0.667684 -0.649840 -0.591071 -0.557543 -0.545052 -0.507809 -0.471520 -0.443016 -0.429860 -0.413176 -0.407827 -0.401712 -0.385898 -0.376438 -0.367394 -0.350235 -0.339321 -0.332823 -0.327465 -0.320187 -0.314367 -0.306131 -0.266045 -0.230474 -0.210455 -0.190344 -0.049504 -0.043289 -0.011790 0.076699 0.082641 0.091475 0.094692 0.106880 0.117106 0.123584 0.127240 0.140105 0.143643 0.153144 0.163545 0.171208 0.180753 0.187789 0.193798 0.201999 0.207369 0.224193 0.236626 0.242017 0.251275 0.258862 0.264573 0.277222 0.289002 0.301431 0.307098 0.320164 0.342233 0.348880 0.353712 0.360455 0.367947 0.378055 0.386205 0.396153 0.407218 0.418083 0.423775 0.425520 0.440616 0.453231 0.477370 0.482984 0.498049 0.512783 0.531733 0.543255 0.560708 0.611537 0.618814 0.627212 0.661514 0.683440 0.705619 0.715186 0.737471 0.789776 0.846942 0.854840 0.881736 0.919026 0.923192 0.935945 0.952678 0.976652 0.991130 1.007170 1.046152 1.074477 1.092296 1.096869 1.102254 1.137834 1.152765 1.180665 1.216586 1.277283 1.290284 1.406444 1.457599 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1.992924 2.269267 2.138339 3.217182 1.923500 1.856892 2.325787 2.522330 2.960509 2.235625 2.644422 2.706566 2.871851 2.869311 3.006963 2.900720 2.971314 2.952382 2.920337 2.859899 3.103005 2.698800 2.539759 2.608928 2.837879 2.634190 2.760268 2.586861 2.758239 2.801517 2.669520 2.923785 2.785821 2.899225 3.975633 5.174333 57.409810 57.403924 57.407975 57.410104 57.406027 57.380588 57.399929 57.396983 57.389351 57.383604 80.073364 105.844260 5.143917214269D+02 PT797.200S 2017-05-31T01:04:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C H H H H H H H H H H H -0.196976 -0.188715 0.285500 0.257968 -0.628937 0.089443 -0.390262 -0.345263 -0.381766 -0.676503 -0.232406 -0.254468 0.266728 0.267725 0.253198 0.220132 0.246810 0.248679 0.226177 0.248429 0.221757 0.231003 0.231748 0.00000 -9.92117 -9.91949 -9.91451 -9.91413 -9.91358 -9.90792 -9.89521 -0.95582 -0.88625 -0.78072 -0.73600 -0.69389 -0.66768 -0.64984 -0.59107 -0.55754 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13252 0.85918 0.97503 0.84959 1.06269 1.27763 1.03774 0.23868 0.42127 0.37926 1.15920 0.83097 0.82352 0.72514 0.96390 0.97685 1.14380 0.08451 0.08260 0.42670 1.17437 0.81391 0.76501 0.33220 0.81609 0.95720 0.81069 -0.05044 -0.10280 0.20217 1.17432 0.81399 0.75124 0.39728 0.92398 0.88299 0.80091 -0.08062 -0.12681 0.20351 1.17419 0.81415 0.72142 0.69170 0.85450 0.91631 0.94029 0.09004 0.16234 0.25512 1.17458 0.81409 0.79071 0.25785 0.89178 0.84226 0.73674 0.06438 0.13550 0.16960 1.17429 0.81431 0.73370 0.63307 0.89153 0.83906 0.91181 0.15345 0.09879 0.11743 1.17432 0.81414 0.74750 0.51677 0.91292 0.92136 0.80016 0.04186 0.14428 0.26320 1.17438 0.81409 0.75072 0.55430 0.91460 0.93451 0.76673 0.05067 0.17502 0.24070 1.17424 0.81438 0.72625 0.68303 0.92446 0.90905 0.87602 0.21815 0.19967 0.14379 1.17442 0.81415 0.75508 0.53834 0.91289 0.92855 0.75794 0.03052 0.07079 0.23976 1.17439 0.81420 0.75271 0.52388 0.93315 0.89999 0.77570 0.15329 -0.02761 0.25021 0.50304 0.23296 0.50286 0.23191 0.50835 0.23560 0.51406 0.27002 0.51489 0.24195 0.51563 0.24323 0.51104 0.26142 0.50906 0.24976 0.50897 0.27039 0.51576 0.25849 0.51565 0.25640 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C H H H H H H H H H H H -0.233579 -0.217197 0.281597 0.259217 -0.620054 0.122524 -0.367449 -0.336498 -0.375723 -0.669048 -0.222434 -0.249922 0.263992 0.265231 0.256047 0.215927 0.243158 0.241142 0.227539 0.241180 0.220643 0.225757 0.227951 0.00000 -9.49201579e-01 7.50059166e-01 6.56085082e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4126 1.9065 0.1668 3.0795 -75.8648 -63.9860 -72.7457 9.4862 -0.1577 -2.1603 -4.9993 6.8795 -1.8802 9.4862 -0.1577 -2.1603 -59.1795 -7.0664 -2.8872 -17.7967 27.6323 3.9430 7.0638 -6.8720 -1.5981 -1.0838 -1698.0288 -852.2594 -152.1163 57.3811 0.7850 -0.7068 -22.3106 11.8736 -14.4247 -440.0062 -326.5590 -173.4848 -16.5159 3.1111 -7.7219 0 -516.9838792 6.991E-9 7.832E-5 -3.7168329,5.114715,-1.3978821,7.0527575,-0.1172379,-1.6061515 C01 [X(C10H11N1O1)] -0.9492016 0.7500592 0.0656085 @ -0.000035954 0.000037095 -0.000040991 0.000140112 0.000135250 -0.000008740 0.000001431 -0.000139222 0.000061854 0.000043191 0.000152362 -0.000009937 -0.000197374 -0.000323311 -0.000016530 0.000272082 -0.000055841 0.000055006 -0.000131671 -0.000110846 0.000081329 -0.000045153 0.000128062 -0.000003264 -0.000080716 -0.000068879 -0.000020255 0.000000048 0.000041835 -0.000033899 0.000016965 0.000040901 -0.000026623 -0.000077354 -0.000036832 0.000018255 0.000043897 0.000064621 0.000032076 0.000000815 0.000037790 -0.000019689 0.000053455 0.000008883 -0.000037179 0.000025368 0.000028126 -0.000078119 -0.000011526 0.000029860 -0.000016669 0.000015068 -0.000035309 0.000008546 -0.000001811 0.000019016 0.000039495 0.000002740 -0.000009468 0.000031060 0.000010001 0.000011427 -0.000006323 -0.000023186 0.000020984 -0.000008641 -0.000020429 0.000023495 -0.000000762 150.11309999999997 AuxInfo=1/0/N:10,7,12,11,9,8,5,4,3,6,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:23O1NC3C3CC3CC3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s3;s4;s7;s8;s9s11;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000066135 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:10,7,12,11,9,8,5,4,3,6,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:23O1NC3C3CC3CC3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s3;s4;s7;s8;s9s11;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24179.inp" -scrdir="/scratch/" chk=000066135-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000298 0.000081 0.012529 0.004096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.600006e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 668.3016389770 142 332 142 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,7,12,11,9,8,5,4,3,6,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:23O1NC3C3CC3CC3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s3;s4;s7;s8;s9s11;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368420 0.000000 3.543682 1.420159 0.000000 3.641249 2.322632 1.424355 0.000000 2.521793 2.376228 2.383795 1.515608 0.000000 1.259670 1.410800 2.336910 2.407185 1.542147 0.000000 2.937454 1.470249 2.572764 3.743852 3.798050 2.531342 0.000000 4.861383 2.548878 1.407761 2.475292 3.732201 3.705624 3.160557 0.000000 5.010227 3.642142 2.446047 1.401846 2.663672 3.796275 4.986036 2.865666 0.000000 3.793524 2.511260 3.325864 4.500877 4.645095 3.475325 1.544272 3.640649 5.633486 0.000000 5.950610 3.783258 2.417659 2.817945 4.309727 4.718127 4.565515 1.417897 2.459811 4.977271 0.000000 6.017905 4.207861 2.802843 2.433820 3.905868 4.760356 5.314186 2.466595 1.421110 5.826450 1.414131 0.000000 2.863108 3.131054 3.157792 2.205031 1.105239 2.176400 4.475325 4.445968 3.077534 5.051070 4.919610 4.379312 0.000000 2.864954 3.123659 3.154129 2.203820 1.105406 2.175231 4.477523 4.439785 3.075466 5.524019 4.912717 4.374321 1.775539 0.000000 2.500052 2.072037 3.403585 4.364142 4.056744 2.580819 1.104112 4.174356 5.698100 2.183213 5.556210 6.194079 4.705019 4.575576 0.000000 3.825312 2.104194 2.789466 4.095785 4.413923 3.318569 1.106437 2.973608 5.187012 2.196068 4.358488 5.287862 5.233135 4.980334 1.789478 0.000000 5.239757 2.876171 2.191051 3.473370 4.571874 4.224021 2.945099 1.094644 3.960302 3.249430 2.188563 3.458219 5.297583 5.290844 4.006846 2.510256 0.000000 5.483964 4.497925 3.445545 2.175402 2.976816 4.366141 5.910256 3.961484 1.095836 6.571855 3.452394 2.188289 3.149623 3.149451 6.528318 6.179417 5.056110 0.000000 4.504883 2.796057 3.124185 4.338730 4.803155 3.922441 2.204746 3.091697 5.266076 1.104335 4.300302 5.244123 5.177980 5.761584 3.110987 2.579472 2.640185 6.249204 0.000000 3.465733 2.794796 3.719554 4.640708 4.522120 3.351028 2.188823 4.289613 5.822175 1.103395 5.548988 6.204809 4.705412 5.446862 2.508902 3.109091 4.105162 6.649879 1.789764 0.000000 4.548166 3.455486 4.303702 5.544425 5.673397 4.406250 2.184838 4.457735 6.666778 1.105034 5.802239 6.771311 6.108332 6.493465 2.537285 2.518453 3.853782 7.631062 1.789486 1.788875 0.000000 6.955216 4.703782 3.412774 3.913640 5.403587 5.744313 5.279988 2.174503 3.449271 5.560656 1.095744 2.175425 6.000811 5.993101 6.313698 4.923766 2.510578 4.352980 4.768826 6.227310 6.262710 0.000000 7.055101 5.301839 3.897859 3.426557 4.828833 5.803953 6.398314 3.453549 2.183438 6.864722 2.176733 1.095059 5.206819 5.202012 7.286448 6.330812 4.355998 2.517753 6.217417 7.237980 7.793959 2.500064 0.000000 C10H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,7,12,11,9,8,5,4,3,6,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:23O1NC3C3CC3CC3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s3;s4;s7;s8;s9s11;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5604405 0.7869274 0.5491480 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= 4465 NPrTT= 22863 LenC2= 4270 LenP2D= 15177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.88D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.735100248397 -516.642472272031 0.092627976366 -516.885360648456 -0.242888376425 -516.920691038852 -0.035330390396 -516.979963279435 -0.059272240583 -516.983578437486 -0.003615158051 -516.983833285202 -0.000254847715 -516.983897928712 -0.000064643511 -516.983900979883 -0.000003051171 -516.983885361245 0.000015618638 -516.983885504951 -0.000000143706 -516.983885510088 -0.000000005137 -516.983885604595 -0.000000094506 -516.983885621844 -0.000000017250 -516.983885622526 -0.000000000682 -516.983885622576 -0.000000000050 -516.983885622587 -0.000000000011 -516.983885623 17 5.143916955239e+02 -2.539625700145e+03 8.399484800215e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015673. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.91D-15 1.39D-09 XBig12= 3.22D+02 1.01D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 7.90D+01 2.20D+00. 69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 3.43D-01 7.50D-02. 69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 1.73D-04 1.19D-03. 44 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 2.17D-08 1.34D-05. 7 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 2.04D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 6.04D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.397 -8.232 125.071 3.884 6.318 62.181 292.591 -34.277 246.651 11.911 20.001 97.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT815.600S 2017-05-31T01:08:27.000+02:00 -18.74120 -14.04635 -10.00411 -9.95319 -9.94264 -9.92117 -9.91950 -9.91451 -9.91413 -9.91358 -9.90792 -9.89521 -0.95582 -0.88625 -0.78072 -0.73600 -0.69389 -0.66769 -0.64984 -0.59107 -0.55754 -0.54505 -0.50781 -0.47152 -0.44301 -0.42986 -0.41318 -0.40783 -0.40171 -0.38590 -0.37644 -0.36739 -0.35023 -0.33932 -0.33282 -0.32747 -0.32019 -0.31437 -0.30613 -0.26604 -0.23048 -0.21046 -0.19034 -0.04951 -0.04329 -0.01179 0.07670 0.08264 0.09147 0.09469 0.10688 0.11711 0.12358 0.12724 0.14010 0.14364 0.15314 0.16354 0.17120 0.18075 0.18779 0.19380 0.20200 0.20737 0.22419 0.23662 0.24201 0.25127 0.25886 0.26458 0.27722 0.28900 0.30143 0.30708 0.32015 0.34223 0.34887 0.35371 0.36045 0.36794 0.37806 0.38620 0.39622 0.40723 0.41809 0.42377 0.42552 0.44061 0.45324 0.47738 0.48298 0.49805 0.51279 0.53175 0.54326 0.56071 0.61153 0.61882 0.62722 0.66150 0.68343 0.70562 0.71519 0.73747 0.78976 0.84693 0.85483 0.88173 0.91903 0.92320 0.93595 0.95266 0.97666 0.99113 1.00717 1.04614 1.07448 1.09229 1.09687 1.10225 1.13784 1.15275 1.18067 1.21660 1.27728 1.29028 1.40644 1.45760 1.52619 1.68121 22.28221 22.44994 22.51084 22.53730 22.57838 22.61771 22.63440 22.66425 22.69241 22.77930 31.52991 41.55649 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C H H H H H H H H H H H -0.233561 -0.217151 0.281568 0.259246 -0.620088 0.122467 -0.367532 -0.336471 -0.375771 -0.669051 -0.222440 -0.249899 0.264001 0.265251 0.256072 0.215951 0.243176 0.241146 0.227546 0.241191 0.220647 0.225764 0.227938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.233561 -0.217151 0.281568 0.259246 -0.090836 0.122467 0.104492 -0.093295 -0.134625 0.020332 0.003325 -0.021961 0.00000 9.12153968e-01 -7.97003842e-01 2.62101743e-02 1.52396896e+02 -8.23176387e+00 1.25070613e+02 3.88444295e+00 6.31833607e+00 6.21805296e+01 -9.1134 -4.7127 -0.0008 -0.0006 0.0008 8.7591 78.2960 89.8089 110.8012 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 78.2043 89.8060 110.7953 186.4699 202.6280 256.9562 278.5253 316.5343 396.7210 425.2166 477.1763 509.5916 536.1629 575.5067 591.1686 641.1480 703.7801 718.0987 758.0210 780.1730 826.0830 855.0221 920.5488 922.1950 940.7922 958.8828 976.7457 1022.5600 1073.4485 1085.1849 1101.4596 1129.5565 1136.0381 1171.3246 1194.5401 1202.3726 1247.3061 1292.8235 1329.0607 1335.0824 1362.4137 1389.9227 1408.9243 1421.9355 1456.0038 1468.0585 1471.7052 1485.4510 1487.0961 1601.9240 1625.3347 1654.4678 2991.0181 3001.9087 3012.5896 3063.4336 3065.8822 3089.1980 3101.0849 3128.8110 3137.3768 3152.4655 3167.3342 2.6583 3.4945 5.7359 1.5630 1.8224 2.5464 2.5590 4.0887 3.4506 3.1509 7.5932 2.8283 3.9207 4.6928 3.7594 5.1418 4.7624 2.3862 1.5316 1.2741 3.7047 1.3174 1.6753 2.9480 2.4331 1.9219 1.3260 2.1333 3.6415 2.4745 2.4960 1.1757 1.6332 1.0974 2.0534 1.4443 2.3554 1.4006 2.4442 1.9984 1.5012 1.2133 2.7562 1.2492 2.4067 1.0815 1.0916 1.0992 3.1580 7.1349 7.8179 10.5316 1.0354 1.0623 1.0614 1.1000 1.1006 1.0991 1.1020 1.0855 1.0902 1.0944 1.1003 0.0096 0.0166 0.0415 0.0320 0.0441 0.0991 0.1170 0.2414 0.3200 0.3357 1.0187 0.4327 0.6641 0.9158 0.7741 1.2453 1.3898 0.7250 0.5185 0.4569 1.4895 0.5675 0.8364 1.4771 1.2688 1.0412 0.7454 1.3143 2.4723 1.7169 1.7842 0.8838 1.2419 0.8871 1.7264 1.2302 2.1590 1.3792 2.5438 2.0987 1.6418 1.3811 3.2236 1.4881 3.0061 1.3733 1.3930 1.4290 4.1147 10.7876 12.1682 16.9848 5.4575 5.6404 5.6753 6.0822 6.0954 6.1799 6.2439 6.2611 6.3226 6.4078 6.5035 0.1778 1.1431 3.7371 0.6941 3.0252 7.6990 2.0967 6.4156 4.3091 4.5976 3.9945 2.0754 9.4374 0.0706 1.0453 14.2803 1.6374 10.7211 87.4025 11.2130 11.8357 1.4952 0.1178 2.2044 9.0061 8.9840 0.3081 11.8078 4.6351 24.5953 13.0712 0.8755 32.5590 0.3594 4.7383 35.4509 64.0502 0.1663 50.3246 91.8543 1.2584 17.5018 9.6216 8.3320 32.8963 18.0652 12.5106 4.3462 119.3958 54.3701 143.3841 262.3015 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