Gaussian 09 GINC-KIMIK2035 CBGUSER 000232808 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.0873999999999 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:26OOO1O1O1O1NNNNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7;s4s8s11;s1s5s9;s2s6s10;s1;s2;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13893.inp" -scrdir="/scratch/" chk=000232808.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 000232808 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 15 15 15 16 16 16 13 15 14 16 11 12 13 14 9 11 17 10 12 18 13 19 14 20 12 21 22 23 24 25 26 1.3739 1.4578 1.3739 1.4578 1.213 1.213 1.2055 1.2055 1.4026 1.3984 1.0356 1.4026 1.3984 1.0356 1.4435 1.0412 1.4435 1.0412 1.5507 1.0964 1.0957 1.0942 1.0942 1.0964 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 9 9 11 10 10 12 7 7 13 8 8 14 3 3 7 4 4 8 1 1 5 2 2 6 1 1 1 21 21 22 2 2 2 24 24 25 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 11 17 17 12 18 18 13 19 19 14 20 20 7 12 12 8 11 11 5 9 9 6 10 10 21 22 23 22 23 23 24 25 26 25 26 26 115.645 115.6436 121.4404 113.5992 121.6592 121.4396 113.5983 121.6601 115.6947 112.1171 114.7228 115.693 112.1152 114.7229 123.8403 123.4799 112.5092 123.8405 123.4799 112.5091 125.8261 106.962 126.9818 125.8264 106.9612 126.9822 102.0108 110.2388 108.8357 112.0145 112.086 111.242 108.8361 102.0101 110.2383 112.0863 111.2421 112.0149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 16 16 14 14 14 11 11 17 17 9 9 17 17 12 12 18 18 10 10 18 18 7 7 19 19 8 8 20 20 3 3 7 7 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 15 15 15 14 14 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 5 9 21 22 23 6 10 24 25 26 13 19 13 19 3 12 3 12 14 20 14 20 4 11 4 11 1 5 1 5 2 6 2 6 4 8 4 8 -6.3729 168.418 168.5004 49.364 -72.8964 -6.3717 168.4184 -72.8907 168.5061 49.3699 -85.0697 49.0794 74.7183 -151.1325 -8.8397 175.7695 -167.0036 17.6056 -85.0671 49.0785 74.719 -151.1354 -8.8403 175.7674 -167.0018 17.6059 156.8086 -28.4788 23.8466 -161.4408 156.8071 -28.4811 23.8498 -161.4384 170.8864 -13.702 -13.7035 161.7081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 5592 LenP2D= 18153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.86D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00372 0.00730 0.00786 0.00927 0.01117 0.01174 0.01250 0.01437 0.01495 0.01588 0.01700 0.02033 0.02320 0.02599 0.04101 0.04303 0.06470 0.06956 0.10115 0.10138 0.10585 0.10652 0.11283 0.15529 0.15976 0.16000 0.16000 0.16000 0.16001 0.16063 0.16082 0.16810 0.20483 0.21999 0.22002 0.22422 0.24184 0.24999 0.25000 0.25000 0.25000 0.25014 0.25126 0.25425 0.25526 0.27786 0.31963 0.34082 0.34093 0.34159 0.34212 0.34327 0.34470 0.36908 0.37242 0.39100 0.39128 0.41119 0.41343 0.41934 0.42667 0.44932 0.45200 0.45895 0.49301 0.50232 0.67894 0.83897 0.98546 0.99341 1.02119 RFO step: Lambda=-1.54866018D-07. 1 2 3 0.00107602 0.00000117 0.00000000 0.00000054 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.63200 2.79916 2.63198 2.79916 2.41438 2.41438 2.37938 2.37938 2.63046 2.58090 1.94309 2.63045 2.58091 1.94310 2.60728 1.93452 2.60727 1.93451 2.86510 2.07597 2.08373 2.08379 2.08379 2.07597 2.08374 2.00165 2.00165 2.08131 2.04804 2.15384 2.08131 2.04802 2.15385 2.07598 2.01916 2.18805 2.07595 2.01916 2.18807 2.15948 2.16827 1.95544 2.15948 2.16826 1.95545 2.21005 1.90622 2.16691 2.21006 1.90623 2.16689 1.82422 1.92513 1.92483 1.93933 1.93913 1.91005 1.92484 1.82422 1.92511 1.93913 1.91006 1.93933 -0.00103 3.14022 3.13502 1.04915 -1.06268 -0.00045 3.14083 -1.06251 3.13518 1.04932 -3.13976 0.00032 0.00175 -3.14136 0.00031 -3.14102 -3.14119 0.00066 3.14132 0.00000 -0.00049 3.14137 0.00018 -3.14128 -3.14119 0.00055 3.14094 -0.00099 0.00101 -3.14091 -3.14116 0.00013 0.00013 3.14142 -3.14081 0.00064 0.00052 -3.14121 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00005 -0.00010 0.00006 0.00001 -0.00010 0.00005 0.00001 -0.00009 -0.00001 -0.00009 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00008 0.00004 0.00005 -0.00008 0.00003 0.00005 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00007 0.00007 0.00008 -0.00004 -0.00009 0.00008 0.00007 0.00007 -0.00047 -0.00036 -0.00048 -0.00036 -0.00018 -0.00011 -0.00018 -0.00011 -0.00050 -0.00035 -0.00051 -0.00036 -0.00015 -0.00013 -0.00014 -0.00012 0.00023 0.00035 0.00010 0.00022 0.00033 0.00028 0.00017 0.00012 0.00012 0.00011 0.00005 0.00004 0.00008 -0.00009 0.00009 -0.00009 -0.00004 -0.00004 -0.00001 -0.00001 -0.00007 0.00017 0.00003 -0.00005 0.00016 0.00002 -0.00017 0.00002 -0.00015 0.00002 0.00022 0.00003 0.00002 0.00000 0.00000 0.00003 0.00002 -0.00009 -0.00009 -0.00007 -0.00016 0.00023 -0.00007 -0.00015 0.00023 -0.00027 0.00008 0.00019 -0.00025 0.00007 0.00018 -0.00020 -0.00001 0.00021 -0.00020 -0.00001 0.00020 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00010 -0.00004 -0.00001 0.00000 0.00004 -0.00008 -0.00002 0.00011 -0.00002 0.00004 -0.00009 0.00000 0.00032 0.00031 0.00200 0.00196 0.00209 0.00002 0.00038 0.00210 0.00200 0.00195 -0.00081 -0.00039 -0.00098 -0.00056 -0.00014 -0.00067 0.00004 -0.00049 -0.00001 -0.00033 -0.00014 -0.00045 -0.00009 -0.00050 0.00004 -0.00036 0.00018 0.00017 -0.00028 -0.00029 -0.00063 -0.00029 -0.00028 0.00006 -0.00018 0.00023 0.00035 0.00076 0.00007 -0.00009 0.00008 -0.00009 -0.00003 -0.00003 0.00000 0.00000 -0.00005 0.00015 0.00002 -0.00004 0.00014 0.00002 -0.00019 0.00003 -0.00017 0.00003 0.00017 0.00003 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00008 -0.00007 -0.00010 -0.00017 0.00026 -0.00010 -0.00016 0.00026 -0.00027 0.00003 0.00025 -0.00025 0.00002 0.00023 -0.00021 -0.00001 0.00022 -0.00021 0.00000 0.00021 0.00000 0.00004 -0.00004 -0.00001 0.00004 -0.00002 0.00011 -0.00005 -0.00001 0.00000 0.00004 -0.00008 -0.00002 0.00011 -0.00003 0.00004 -0.00009 0.00000 0.00020 0.00031 0.00207 0.00203 0.00217 -0.00001 0.00029 0.00217 0.00207 0.00203 -0.00129 -0.00075 -0.00146 -0.00092 -0.00032 -0.00078 -0.00014 -0.00059 -0.00051 -0.00068 -0.00065 -0.00082 -0.00024 -0.00063 -0.00009 -0.00048 0.00042 0.00052 -0.00018 -0.00007 -0.00030 -0.00001 -0.00011 0.00018 -0.00006 0.00034 0.00040 0.00080 2.63207 2.79907 2.63206 2.79907 2.41435 2.41435 2.37938 2.37939 2.63041 2.58105 1.94311 2.63041 2.58105 1.94311 2.60709 1.93454 2.60710 1.93454 2.86527 2.07599 2.08375 2.08379 2.08379 2.07599 2.08375 2.00157 2.00157 2.08121 2.04787 2.15410 2.08121 2.04786 2.15411 2.07570 2.01918 2.18830 2.07570 2.01918 2.18831 2.15927 2.16826 1.95566 2.15926 2.16826 1.95566 2.21005 1.90626 2.16687 2.21005 1.90626 2.16687 1.82433 1.92508 1.92482 1.93933 1.93917 1.90997 1.92482 1.82433 1.92508 1.93917 1.90997 1.93933 -0.00084 3.14052 3.13709 1.05119 -1.06051 -0.00047 3.14112 -1.06034 3.13726 1.05135 -3.14105 -0.00042 0.00029 3.14091 -0.00001 3.14138 -3.14133 0.00007 3.14081 -0.00068 -0.00113 3.14056 -0.00006 3.14128 -3.14128 0.00006 3.14135 -0.00046 0.00083 -3.14098 -3.14147 0.00012 0.00002 -3.14158 -3.14087 0.00098 0.00092 -3.14042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000031 0.003234 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.942762e-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 R25 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 15 15 15 16 16 16 13 15 14 16 11 12 13 14 9 11 17 10 12 18 13 19 14 20 12 21 22 23 24 25 26 1.3928 1.4812 1.3928 1.4813 1.2776 1.2776 1.2591 1.2591 1.392 1.3658 1.0282 1.392 1.3658 1.0282 1.3797 1.0237 1.3797 1.0237 1.5161 1.0986 1.1027 1.1027 1.1027 1.0986 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 9 9 11 10 10 12 7 7 13 8 8 14 3 3 7 4 4 8 1 1 5 2 2 6 1 1 1 21 21 22 2 2 2 24 24 25 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 11 17 17 12 18 18 13 19 19 14 20 20 7 12 12 8 11 11 5 9 9 6 10 10 21 22 23 22 23 23 24 25 26 25 26 26 114.686 114.686 119.2502 117.344 123.4058 119.2503 117.3431 123.4065 118.9446 115.6891 125.3662 118.9433 115.6894 125.3673 123.729 124.2325 112.0385 123.7288 124.2322 112.0389 126.6268 109.2182 124.1549 126.6273 109.2189 124.1538 104.5202 110.302 110.2847 111.1155 111.1039 109.4379 110.2853 104.5202 110.3008 111.104 109.4384 111.1155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D33 D34 D35 D36 D37 15 15 13 13 13 16 16 14 14 14 11 11 17 17 9 9 17 17 12 12 18 18 10 10 18 18 7 7 19 19 8 8 20 20 3 3 7 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 15 15 15 14 14 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 5 9 21 22 23 6 10 24 25 26 13 19 13 19 3 12 3 12 14 20 14 20 4 11 4 11 1 5 1 5 2 6 2 6 4 8 4 -0.0592 179.9211 179.6236 60.112 -60.8872 -0.026 179.9562 -60.8776 179.6328 60.1219 -179.895 0.0185 0.1001 180.0136 0.0178 180.0326 -179.977 0.0379 179.9843 -0.0002 -0.028 179.9875 0.0102 180.0182 -179.9768 0.0312 179.9624 -0.0566 0.058 -179.961 -179.9754 0.0073 0.0075 -180.0098 -179.9553 0.0367 0.0298 -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 0 0 0 224.0873999999999 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:26OOO1O1O1O1NNNNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7;s4s8s11;s1s5s9;s2s6s10;s1;s2;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.582583 0.000000 4.094812 6.119853 0.000000 6.119947 4.094688 3.523527 0.000000 2.297780 8.171355 4.006919 4.743871 0.000000 8.171372 2.297778 4.743765 4.006834 6.945950 0.000000 3.520326 6.606267 2.305647 2.782826 2.845320 5.781477 0.000000 6.606380 3.520267 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13232 0.85939 0.94832 0.86890 1.05452 1.16871 1.22381 0.23071 0.36372 0.42388 1.13232 0.85939 0.94832 0.86890 1.05455 1.16868 1.22382 0.23074 0.36370 0.42387 1.13244 0.85923 0.97308 0.83359 1.30130 1.02740 1.08285 0.41721 0.36346 0.20492 1.13244 0.85923 0.97308 0.83359 1.30130 1.02740 1.08286 0.41721 0.36347 0.20491 1.13246 0.85922 0.97533 0.82645 1.20591 1.12530 1.08233 0.39744 0.26991 0.33715 1.13246 0.85922 0.97533 0.82645 1.20589 1.12530 1.08236 0.39743 0.26986 0.33721 1.15919 0.83114 0.82895 0.72472 0.86493 1.20589 1.01004 0.08736 0.46971 0.16700 1.15919 0.83114 0.82895 0.72472 0.86494 1.20590 1.01004 0.08735 0.46973 0.16698 1.15934 0.83099 0.84120 0.75541 0.87913 1.00546 1.15534 0.13616 0.20269 0.34745 1.15934 0.83099 0.84120 0.75541 0.87916 1.00539 1.15539 0.13617 0.20259 0.34751 1.17450 0.81407 0.79741 0.24594 0.89895 0.75043 0.86313 0.13117 0.15592 0.04720 1.17450 0.81407 0.79741 0.24594 0.89895 0.75043 0.86313 0.13118 0.15593 0.04719 1.17449 0.81432 0.80611 0.13173 0.82327 0.85794 0.80673 0.08288 0.07544 0.13715 1.17449 0.81432 0.80611 0.13173 0.82327 0.85798 0.80670 0.08289 0.07541 0.13717 1.17435 0.81432 0.75449 0.66816 0.85297 0.80558 0.98578 0.13592 0.10455 0.20204 1.17435 0.81432 0.75449 0.66816 0.85301 0.80554 0.98579 0.13594 0.10452 0.20205 0.47502 0.15890 0.47502 0.15889 0.47993 0.18378 0.47993 0.18378 0.51413 0.24833 0.51136 0.23776 0.51469 0.24573 0.51469 0.24573 0.51413 0.24833 0.51136 0.23776 -0.0001 0.8843 0.0001 0.8843 -56.4937 -91.0196 -98.5759 -0.0008 -2.8896 0.0012 25.5360 -8.9898 -16.5462 -0.0008 -2.8896 0.0012 -0.0074 70.6441 0.1040 0.0067 -60.1469 0.0065 0.0153 29.2984 0.0282 15.7700 -5165.5271 -655.0494 -419.0616 0.1199 -240.8968 0.1287 -0.0262 -131.2494 -0.0588 -1090.8463 -1216.2590 -198.1849 0.0370 -114.5553 -0.0012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.0873999999999 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:26OOO1O1O1O1NNNNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7;s4s8s11;s1s5s9;s2s6s10;s1;s2;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.548865 0.000000 4.825783 6.240544 0.000000 6.240556 4.825803 3.631380 0.000000 2.370178 9.509779 4.919603 4.775469 0.000000 9.509708 2.370173 4.775408 4.919568 8.990403 0.000000 3.567471 7.024694 2.331400 2.755337 2.765905 6.260758 0.000000 7.024705 3.567450 2.755354 2.331403 6.260824 2.765848 3.587172 0.000000 2.260214 8.291137 2.759518 4.146174 2.332303 7.292868 1.391979 4.765358 0.000000 8.291143 2.260211 4.146184 2.759519 7.292928 2.332288 4.765348 1.391972 6.035277 0.000000 4.635735 5.941257 1.277634 2.471933 4.130098 4.950275 1.365753 2.391232 2.379230 3.701474 0.000000 5.941266 4.635735 2.471936 1.277634 4.950336 4.130047 2.391222 1.365757 3.701472 2.379229 1.516147 0.000000 1.392792 9.408678 4.137551 4.929286 1.259115 8.582048 2.387499 5.963020 1.379713 7.150696 3.632067 4.772968 0.000000 9.408661 1.392781 4.929272 4.137547 8.582095 1.259116 5.962995 2.387473 7.150679 1.379709 4.772950 3.632053 8.345495 0.000000 1.481250 11.824986 6.280478 7.316698 2.782903 10.911157 4.800368 8.353178 3.618664 9.565702 5.986347 7.190139 2.420173 10.740171 0.000000 11.824964 1.481251 7.316664 6.280493 10.911216 2.782900 8.353154 4.800336 9.565679 3.618660 7.190115 5.986337 10.740172 2.420164 13.144190 0.000000 3.905229 7.089514 3.265951 2.408237 2.420406 6.665412 1.028240 3.905027 2.075996 4.875972 2.113977 2.559893 2.549029 6.180507 4.911822 8.493035 0.000000 7.089537 3.905176 2.408274 3.265960 6.665489 2.420311 3.905047 1.028242 4.876003 2.075982 2.559920 2.113990 6.180548 2.548979 8.493067 4.911749 4.443578 0.000000 2.477707 8.411463 2.382627 4.708410 3.271079 7.139041 2.054505 4.844130 1.023703 6.198141 2.517505 4.008008 2.141632 7.175621 3.954351 9.591673 2.949151 4.735823 0.000000 8.411477 2.477728 4.708420 2.382632 7.139107 3.271073 4.844121 2.054501 6.198141 1.023701 4.008012 2.517508 7.175641 2.141637 9.591707 3.954373 4.735792 2.949142 6.519606 0.000000 2.053506 12.601914 6.802196 8.228574 3.846514 11.532687 5.606345 9.076830 4.313527 10.343679 6.686692 7.988956 3.300309 11.459373 1.098554 13.876726 5.845691 9.115203 4.420662 10.444919 0.000000 2.131522 11.964487 6.658210 7.370016 2.762581 11.172635 5.014057 8.564253 3.971706 9.720741 6.253023 7.355481 2.710594 10.932833 1.102664 13.312508 4.991707 8.775346 4.429704 9.679245 1.815338 0.000000 2.131330 11.969734 6.659663 7.376817 2.773480 11.176070 5.018846 8.568706 3.974098 9.725971 6.256681 7.360703 2.716025 10.937396 1.102696 13.317113 4.998775 8.778685 4.429266 9.685426 1.815239 1.800299 0.000000 11.969259 2.131337 7.376431 6.659265 11.175726 2.773166 8.568138 5.018681 9.725341 3.974240 7.360256 6.256314 10.936922 2.715956 13.316704 1.102693 8.778076 4.998651 9.684788 4.429402 14.009968 13.572743 13.456496 0.000000 12.601916 2.053507 8.228554 6.802229 11.532771 3.846513 9.076825 5.606322 10.343676 4.313524 7.988948 6.686696 11.459397 3.300299 13.876755 1.098554 9.115192 5.845627 10.444904 4.420688 14.655088 14.004346 14.010388 1.815238 0.000000 11.964872 2.131510 7.370300 6.658608 11.173055 2.762887 8.564736 5.014138 9.721288 3.971546 7.355845 6.253339 10.933267 2.710642 13.312867 1.102665 8.775856 4.991666 9.679776 4.429597 14.004657 13.449916 13.573498 1.800303 1.815340 0.000000 2.4169708 0.1413776 0.1337959 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 5329 LenP2D= 17400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.08D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 165 165 165 165 165 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -903.468934790525 -903.051294879788 0.417639910737 -903.800334420481 -0.749039540693 -903.874903638600 -0.074569218119 -903.887593564508 -0.012689925908 -903.892530630425 -0.004937065917 -903.893263517922 -0.000732887498 -903.893303452158 -0.000039934235 -903.893307695932 -0.000004243774 -903.893387517424 -0.000079821492 -903.893387034395 0.000000483029 -903.893387686235 -0.000000651840 -903.893387708589 -0.000000022353 -903.893387727601 -0.000000019012 -903.893387728660 -0.000000001060 -903.893387728705 -0.000000000045 -903.893387728721 -0.000000000016 -903.893387729 17 9.008206130779e+02 -4.309757811299e+03 1.410648063001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.51868777e-05 3.47892930e-01 3.68534720e-05 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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001700473 0.013201118 0.007592819 0.001703003 0.013201511 -0.007587943 -0.015842342 -0.004897443 0.072375775 0.015843800 -0.004871998 -0.072379019 0.025333461 -0.047904693 -0.035561345 -0.025337618 -0.047916869 0.035544950 0.009784955 -0.006909132 -0.019647172 -0.009798207 -0.006912955 0.019651325 -0.003498888 -0.008120178 0.019636088 0.003502188 -0.008109046 -0.019642192 0.012913079 0.008229753 -0.066138266 -0.012919847 0.008203470 0.066142758 -0.012035053 0.059463782 0.026425697 0.012045755 0.059471981 -0.026404667 -0.004255876 0.001439517 0.007607978 0.004260090 0.001441576 -0.007609428 0.005019706 0.004877216 0.010767636 -0.005023401 0.004881672 -0.010764962 -0.001172896 -0.005588252 -0.010369979 0.001178400 -0.005590161 0.010365469 -0.004906820 -0.005491119 -0.000687642 -0.000111226 -0.004858888 -0.000381136 -0.004401539 -0.003442076 -0.004257776 0.004400912 -0.003444685 0.004256309 0.004907163 -0.005493667 0.000685699 0.000111673 -0.004860433 0.000379022 0.072379019 0.022894455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -903.924680001076 -903.925119953111 -0.000439952035 -903.925119420105 0.000000533006 -903.925120203041 -0.000000782936 -903.925216583457 -0.000096380416 -903.925215230116 0.000001353341 -903.925216829853 -0.000001599737 -903.925216844401 -0.000000014547 -903.925216862237 -0.000000017836 -903.925216863584 -0.000000001347 -903.925216863673 -0.000000000089 -903.925216863693 -0.000000000020 -903.925216864 12 9.001805184259e+02 -4.247774526570e+03 1.379817063587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13237 0.85935 0.94981 0.88314 0.96271 1.29450 1.16740 0.15895 0.48337 0.39382 1.13237 0.85935 0.94981 0.88314 0.96271 1.29450 1.16741 0.15895 0.48336 0.39382 1.13253 0.85919 0.97212 0.86782 1.29458 1.06018 1.01658 0.47430 0.39966 0.21733 1.13253 0.85919 0.97212 0.86782 1.29458 1.06018 1.01659 0.47430 0.39966 0.21733 1.13254 0.85918 0.97484 0.85393 1.28153 1.07804 1.01966 0.45986 0.40846 0.22287 1.13254 0.85918 0.97484 0.85393 1.28154 1.07804 1.01966 0.45986 0.40846 0.22287 1.15913 0.83113 0.83283 0.70843 0.89735 1.18774 1.01779 0.07556 0.43875 0.14334 1.15913 0.83113 0.83283 0.70843 0.89735 1.18774 1.01779 0.07556 0.43875 0.14334 1.15906 0.83127 0.82688 0.69151 0.88496 1.23525 1.00022 0.06972 0.45851 0.14261 1.15906 0.83127 0.82688 0.69150 0.88496 1.23525 1.00023 0.06972 0.45850 0.14261 1.17444 0.81421 0.78892 0.23347 0.87806 0.78292 0.86394 0.09472 0.17616 0.05097 1.17444 0.81421 0.78892 0.23347 0.87806 0.78292 0.86394 0.09472 0.17616 0.05097 1.17446 0.81447 0.80097 0.10801 0.83190 0.80293 0.85453 0.04904 0.16070 0.08115 1.17446 0.81447 0.80097 0.10800 0.83190 0.80294 0.85453 0.04903 0.16070 0.08115 1.17438 0.81434 0.75252 0.67416 0.70991 0.98405 0.93302 0.08193 0.20155 0.16689 1.17438 0.81434 0.75252 0.67417 0.70991 0.98405 0.93301 0.08194 0.20155 0.16689 0.46449 0.14598 0.46449 0.14598 0.47145 0.15695 0.47145 0.15695 0.51264 0.24915 0.50996 0.24390 0.51003 0.24411 0.51002 0.24410 0.51264 0.24915 0.50996 0.24391 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N N N C C C C C C H H H H H H H H H H -0.285422 -0.285416 -0.294298 -0.294300 -0.290894 -0.290901 -0.292052 -0.292055 -0.299985 -0.299984 0.142193 0.142193 0.321847 0.321849 -0.492742 -0.492742 0.389537 0.389538 0.371602 0.371602 0.238212 0.246139 0.245862 0.245879 0.238212 0.246124 0.00000 9.05645139e-05 8.92845877e-04 -1.72243906e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 0.0023 0.0000 0.0023 -46.3971 -91.8665 -108.5792 0.0176 -8.9022 0.0349 35.8838 -9.5855 -26.2983 0.0176 -8.9022 0.0349 0.0205 117.5795 0.1261 -0.0064 19.8588 0.0241 0.0181 46.3007 0.0060 3.8437 -5595.9518 -194.2784 -609.6706 0.7272 -255.6860 0.2035 0.4508 -262.6069 0.5531 -1454.3604 -1716.2304 -126.9029 0.5179 -43.0901 0.3087 0 -903.9252169 9.385E-9 2.813E-5 26.6787537,-7.1266218,-19.5521319,0.0130748,-6.6185908,0.0259462 C01 [X(C6H10N4O6)] 0.0000906 0.0008928 -0.0000017 @ 0.000010303 -0.000013440 -0.000005387 -0.000005696 -0.000023450 0.000002885 -0.000013832 -0.000002360 -0.000012980 0.000014185 -0.000002754 0.000012783 0.000018916 -0.000010293 0.000049566 -0.000016872 -0.000016026 -0.000047496 -0.000112287 -0.000004719 -0.000017574 0.000102745 -0.000016299 0.000018050 -0.000002745 -0.000030185 -0.000006126 0.000003432 -0.000009541 0.000003520 0.000026335 0.000007748 0.000035858 -0.000022753 -0.000003237 -0.000033280 0.000056971 0.000044820 -0.000058034 -0.000058588 0.000053164 0.000060317 0.000013614 -0.000002912 0.000019474 -0.000013736 -0.000003545 -0.000021303 -0.000047101 0.000013169 -0.000008727 0.000045951 0.000018211 0.000007652 0.000005686 0.000000355 -0.000006321 -0.000005113 -0.000001144 0.000005401 -0.000007572 0.000005221 0.000004862 0.000006810 -0.000001961 -0.000003896 0.000010768 -0.000002283 -0.000006980 -0.000011406 -0.000001956 0.000007159 0.000007298 0.000004789 -0.000004324 -0.000005311 -0.000001374 0.000004899 224.0873999999999 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:26OOO1O1O1O1NNNNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7;s4s8s11;s1s5s9;s2s6s10;s1;s2;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000232808 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H10N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.0873999999999 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:26OOO1O1O1O1NNNNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7;s4s8s11;s1s5s9;s2s6s10;s1;s2;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15018.inp" -scrdir="/scratch/" chk=000232808-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 000232808 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000102 0.000028 0.012778 0.003581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.342854e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1063.8517292888 180 424 180 61 61 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.0873999999999 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:26OOO1O1O1O1NNNNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7;s4s8s11;s1s5s9;s2s6s10;s1;s2;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.548865 0.000000 4.825783 6.240543 0.000000 6.240556 4.825803 3.631380 0.000000 2.370178 9.509779 4.919604 4.775469 0.000000 9.509708 2.370173 4.775408 4.919569 8.990403 0.000000 3.567471 7.024695 2.331401 2.755337 2.765905 6.260758 0.000000 7.024704 3.567450 2.755353 2.331403 6.260823 2.765848 3.587172 0.000000 2.260213 8.291137 2.759519 4.146174 2.332303 7.292868 1.391979 4.765358 0.000000 8.291142 2.260212 4.146184 2.759518 7.292928 2.332288 4.765348 1.391972 6.035277 0.000000 4.635735 5.941257 1.277634 2.471932 4.130098 4.950275 1.365753 2.391231 2.379231 3.701473 0.000000 5.941266 4.635735 2.471937 1.277634 4.950336 4.130047 2.391222 1.365757 3.701473 2.379228 1.516147 0.000000 1.392792 9.408679 4.137552 4.929286 1.259115 8.582048 2.387499 5.963019 1.379712 7.150695 3.632068 4.772968 0.000000 9.408661 1.392781 4.929272 4.137548 8.582095 1.259116 5.962996 2.387473 7.150680 1.379709 4.772950 3.632053 8.345496 0.000000 1.481250 11.824986 6.280478 7.316698 2.782903 10.911157 4.800368 8.353177 3.618664 9.565701 5.986347 7.190139 2.420173 10.740171 0.000000 11.824964 1.481251 7.316664 6.280493 10.911216 2.782900 8.353154 4.800336 9.565679 3.618661 7.190114 5.986336 10.740172 2.420164 13.144189 0.000000 3.905229 7.089514 3.265952 2.408236 2.420406 6.665412 1.028241 3.905027 2.075996 4.875971 2.113977 2.559893 2.549030 6.180507 4.911822 8.493035 0.000000 7.089537 3.905175 2.408274 3.265959 6.665490 2.420311 3.905048 1.028242 4.876004 2.075981 2.559920 2.113990 6.180548 2.548979 8.493067 4.911749 4.443578 0.000000 2.477707 8.411463 2.382627 4.708409 3.271079 7.139041 2.054504 4.844129 1.023703 6.198140 2.517505 4.008008 2.141632 7.175621 3.954351 9.591672 2.949151 4.735823 0.000000 8.411477 2.477728 4.708421 2.382632 7.139107 3.271073 4.844122 2.054502 6.198141 1.023702 4.008012 2.517508 7.175642 2.141638 9.591707 3.954373 4.735792 2.949142 6.519606 0.000000 2.053505 12.601914 6.802196 8.228573 3.846514 11.532687 5.606345 9.076829 4.313526 10.343678 6.686692 7.988956 3.300309 11.459373 1.098554 13.876726 5.845691 9.115203 4.420662 10.444919 0.000000 2.131523 11.964488 6.658211 7.370016 2.762581 11.172635 5.014057 8.564252 3.971706 9.720740 6.253023 7.355481 2.710594 10.932833 1.102664 13.312508 4.991707 8.775346 4.429704 9.679245 1.815338 0.000000 2.131330 11.969734 6.659663 7.376817 2.773481 11.176070 5.018846 8.568705 3.974098 9.725970 6.256682 7.360703 2.716025 10.937396 1.102695 13.317113 4.998776 8.778685 4.429266 9.685426 1.815239 1.800299 0.000000 11.969259 2.131337 7.376431 6.659266 11.175726 2.773166 8.568139 5.018682 9.725342 3.974241 7.360256 6.256314 10.936923 2.715956 13.316704 1.102693 8.778076 4.998651 9.684788 4.429402 14.009968 13.572744 13.456497 0.000000 12.601916 2.053506 8.228553 6.802229 11.532770 3.846513 9.076825 5.606322 10.343676 4.313524 7.988947 6.686695 11.459396 3.300299 13.876754 1.098554 9.115191 5.845626 10.444903 4.420687 14.655087 14.004346 14.010388 1.815238 0.000000 11.964871 2.131509 7.370300 6.658608 11.173054 2.762887 8.564736 5.014138 9.721288 3.971546 7.355844 6.253339 10.933267 2.710641 13.312866 1.102665 8.775855 4.991665 9.679776 4.429597 14.004656 13.449916 13.573498 1.800303 1.815339 0.000000 C6H10N4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.0873999999999 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:26OOO1O1O1O1NNNNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7;s4s8s11;s1s5s9;s2s6s10;s1;s2;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4169706 0.1413776 0.1337959 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= 6786 NPrTT= 35346 LenC2= 5329 LenP2D= 17400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.08D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 165 165 165 165 165 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -903.463241877047 -902.789610714665 0.673631162382 -903.423819562935 -0.634208848270 -903.906973858822 -0.483154295887 -903.894773736348 0.012200122474 -903.916616473307 -0.021842736959 -903.924980119810 -0.008363646503 -903.925059973730 -0.000079853920 -903.925081989238 -0.000022015508 -903.925218495512 -0.000136506274 -903.925217766898 0.000000728613 -903.925218705217 -0.000000938319 -903.925218700415 0.000000004803 -903.925218731169 -0.000000030754 -903.925218732420 -0.000000001251 -903.925218732595 -0.000000000175 -903.925218732623 -0.000000000028 -903.925218733 17 9.001804705004e+02 -4.247774390461e+03 1.379816971939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662945. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.96D-15 1.23D-09 XBig12= 4.69D+02 1.81D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.96D-15 1.23D-09 XBig12= 1.25D+02 2.50D+00. 78 vectors produced by pass 2 Test12= 8.96D-15 1.23D-09 XBig12= 5.38D-01 9.23D-02. 78 vectors produced by pass 3 Test12= 8.96D-15 1.23D-09 XBig12= 9.27D-04 3.67D-03. 63 vectors produced by pass 4 Test12= 8.96D-15 1.23D-09 XBig12= 2.98D-07 7.23D-05. 15 vectors produced by pass 5 Test12= 8.96D-15 1.23D-09 XBig12= 4.42D-11 6.52D-07. 2 vectors produced by pass 6 Test12= 8.96D-15 1.23D-09 XBig12= 3.74D-15 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.323 -12.774 111.146 -0.001 0.000 58.452 340.853 -57.916 272.237 -0.017 0.006 84.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT917.600S 2017-12-15T08:18:49.000+01:00 -18.82315 -18.82314 -18.76954 -18.76954 -18.76804 -18.76803 -14.09918 -14.09917 -14.09288 -14.09288 -10.07008 -10.07008 -10.03314 -10.03306 -9.96348 -9.96348 -1.03934 -1.03799 -1.00574 -0.98797 -0.95499 -0.95371 -0.93754 -0.93291 -0.80961 -0.80885 -0.68892 -0.67539 -0.63406 -0.61369 -0.61325 -0.58732 -0.51870 -0.51218 -0.50818 -0.49771 -0.47553 -0.45720 -0.45064 -0.42998 -0.41838 -0.41657 -0.40877 -0.40256 -0.39237 -0.39180 -0.38448 -0.37198 -0.36086 -0.32738 -0.32725 -0.31233 -0.30277 -0.27554 -0.26930 -0.26929 -0.25559 -0.25311 -0.22789 -0.21520 -0.21423 -0.10056 -0.02838 -0.02099 0.00902 0.02034 0.02459 0.05078 0.05415 0.07003 0.07619 0.08494 0.09211 0.09972 0.11461 0.14098 0.14258 0.15599 0.16389 0.16390 0.16996 0.17213 0.21289 0.21350 0.21763 0.21800 0.22280 0.23588 0.23894 0.25113 0.25175 0.26537 0.26596 0.28267 0.29180 0.29620 0.29665 0.30430 0.30828 0.32324 0.35598 0.37576 0.38013 0.40170 0.41881 0.43882 0.44823 0.45042 0.45532 0.49523 0.50127 0.50470 0.51697 0.54224 0.55043 0.56697 0.57081 0.57511 0.62588 0.65638 0.68083 0.68760 0.68870 0.69022 0.72003 0.72607 0.75328 0.76637 0.77954 0.78864 0.79650 0.79726 0.80999 0.81444 0.83499 0.83627 0.83857 0.84814 0.86006 0.88586 0.92022 0.94217 1.00014 1.01785 1.03311 1.03331 1.05250 1.06242 1.07115 1.08352 1.12594 1.16789 1.22608 1.23669 1.31627 1.32307 1.43648 1.46158 1.59906 1.62514 1.63293 1.67380 1.67500 1.69072 22.29839 22.32813 22.32949 22.48967 22.49092 22.53341 31.38682 31.38991 31.44839 31.47822 41.48756 41.48868 41.50301 41.50663 41.51084 41.53561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N N N C C C C C C H H H H H H H H H H -0.285414 -0.285408 -0.294301 -0.294303 -0.290872 -0.290879 -0.292038 -0.292039 -0.300004 -0.300003 0.142191 0.142191 0.321815 0.321817 -0.492731 -0.492731 0.389534 0.389536 0.371612 0.371612 0.238204 0.246140 0.245863 0.245879 0.238204 0.246125 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O O N N N N C C C C C C -0.285414 -0.285408 -0.294301 -0.294303 -0.290872 -0.290879 0.097497 0.097497 0.071609 0.071609 0.142191 0.142191 0.321815 0.321817 0.237475 0.237478 0.00000 9.59940928e-05 7.04139741e-06 8.90459008e-04 2.44323367e+02 -1.27738997e+01 1.11145735e+02 -1.10858608e-03 4.15570837e-04 5.84515181e+01 -3.4783 -2.4450 0.0005 0.0007 0.0011 11.2542 20.3970 38.8315 56.1010 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 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|A|A|A|A|A|A|A|A|A 20.3970 38.8315 56.1009 58.0174 77.5615 78.5293 87.4953 91.2251 101.0117 147.6051 148.1581 169.9563 198.7271 228.0443 228.1920 260.9896 285.6317 290.7965 303.6696 469.0319 477.7763 514.3316 567.8946 570.5492 581.5257 635.9653 649.3885 657.6928 657.9168 704.2612 707.9845 744.9255 772.2216 855.5341 920.5748 979.0127 1016.3698 1020.1844 1103.4954 1120.3142 1120.3171 1154.7292 1155.3717 1191.7808 1200.9849 1218.6639 1245.6629 1249.3297 1386.8132 1417.2893 1437.2032 1453.8948 1454.4154 1454.4304 1468.4798 1468.7413 1523.0903 1542.7602 1586.1288 1602.5063 1653.0215 1668.5925 3007.4990 3007.6017 3110.5670 3110.5815 3153.7385 3153.7443 3483.2994 3483.4113 3535.5937 3535.6100 5.5316 5.7931 4.0034 4.4452 1.4977 1.3614 5.1321 6.3293 3.6041 3.6365 3.3230 5.7896 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