Gaussian 09 GINC-KIMIK2032 CBGUSER 000198874 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10849999999994 0 1 AuxInfo=1/0/N:11,10,9,8,7,12,6,5,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1NN2C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;s3;;s5s6;s5;s6;s8s9;s6;s3;s1s2s12;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26035.inp" -scrdir="/scratch/" chk=000198874.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 000198874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 12 4 13 13 4 5 12 7 8 7 9 11 14 10 15 10 16 17 18 19 20 13 21 1.3341 1.5406 1.1898 1.319 1.454 1.3876 1.4016 1.4023 1.4036 1.406 1.4914 1.091 1.398 1.092 1.3962 1.0903 1.0918 1.1008 1.1012 1.0987 1.4163 1.0719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 1 3 3 7 7 7 9 5 5 6 5 5 10 6 6 10 8 8 9 6 6 6 18 18 19 3 3 13 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 5 12 12 3 7 8 8 9 11 11 6 14 14 10 15 15 10 16 16 9 17 17 18 19 20 19 20 20 13 21 21 2 12 12 109.0874 122.1391 112.7407 125.1198 108.7879 118.7479 119.3695 121.8825 119.5449 119.5874 120.8674 119.0148 120.7981 120.1849 118.366 121.0287 120.6046 120.515 119.8188 119.666 120.6755 119.4171 119.9074 111.5538 111.3868 113.0049 106.9579 106.7995 106.7832 108.2562 125.7373 125.9811 114.0708 101.1278 144.8013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 5 12 4 4 12 12 4 4 5 5 3 3 8 8 3 3 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 15 15 6 6 16 16 3 3 21 21 1 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 4 13 13 4 4 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 13 13 13 13 3 2 12 1 1 7 8 7 8 13 21 13 21 6 14 6 14 10 15 10 15 5 14 5 14 10 16 10 16 18 19 20 18 19 20 9 17 9 17 8 17 8 17 1 2 1 2 -0.0786 -179.8184 0.0924 179.8171 0.0328 -143.2545 36.6901 36.5024 -143.5531 0.0312 -178.2188 -179.7455 2.0045 -179.6488 0.8979 0.4081 -179.0452 179.7259 -0.5696 -0.3313 179.3732 -0.1623 179.2945 -179.9751 -0.5183 -0.1487 179.9982 179.6616 -0.1915 -58.3567 61.0812 -178.7085 121.8331 -118.729 1.4813 0.0102 179.9988 -179.6956 0.293 0.2269 -179.7617 -179.9197 0.0917 -0.0708 179.7879 178.1738 -1.9674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 23302 LenC2= 4127 LenP2D= 14508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.62D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00625 0.00880 0.01243 0.01559 0.01640 0.01742 0.01832 0.01957 0.02034 0.02059 0.02067 0.02075 0.02088 0.02110 0.02128 0.04003 0.07211 0.07264 0.08044 0.15833 0.15992 0.16000 0.16000 0.16003 0.16020 0.16052 0.16577 0.22001 0.22234 0.23520 0.23599 0.24936 0.25056 0.25289 0.26551 0.33064 0.33561 0.33654 0.33874 0.34544 0.34605 0.34658 0.34731 0.34981 0.36546 0.37183 0.38766 0.41552 0.41660 0.44932 0.45340 0.45634 0.46517 0.48810 0.51745 0.59111 1.20147 RFO step: Lambda=-1.21294017D-05. 1 2 3 0.00184355 0.00000504 0.00000000 0.00000763 0.00000511 0.00000511 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.66544 2.96378 2.33551 2.60175 2.73146 2.59284 2.66641 2.67179 2.67749 2.67848 2.86849 2.07059 2.66008 2.06527 2.67252 2.07047 2.06873 2.08906 2.08963 2.08345 2.69087 2.04577 1.92257 2.05004 2.00986 2.22328 1.81609 2.08547 2.07644 2.12128 2.06686 2.09889 2.11737 2.09642 2.10130 2.08508 2.06438 2.09518 2.12362 2.11083 2.08317 2.08919 2.10654 2.08479 2.09182 1.94338 1.94119 1.94445 1.87018 1.88130 1.88003 1.91836 2.14813 2.21346 2.09853 1.75784 2.42680 -0.00830 3.14033 0.00348 -3.13386 0.01081 -2.68707 0.45231 0.45102 -2.69278 -0.00903 -3.06954 3.13600 0.07549 -3.13341 0.03815 0.01044 -3.10118 -3.14122 0.00406 -0.00188 -3.13978 -0.00939 3.10251 -3.13909 -0.02720 0.00013 -3.13959 3.12971 -0.01001 -1.02235 1.06221 -3.12322 2.13148 -2.06715 0.03061 -0.00750 -3.13964 3.13034 -0.00180 0.00845 3.14056 -3.13502 -0.00291 0.00293 -3.13240 3.05964 -0.07569 -0.00047 -0.00073 0.00205 -0.00084 0.00024 0.00042 0.00010 0.00001 0.00030 0.00025 0.00017 0.00004 0.00037 0.00002 0.00024 0.00008 0.00004 0.00012 0.00011 0.00012 0.00086 0.00006 -0.00001 0.00029 -0.00010 -0.00019 0.00050 0.00005 -0.00012 0.00007 -0.00008 0.00002 0.00006 0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00006 0.00002 -0.00006 0.00001 0.00005 0.00003 0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00047 0.00010 0.00037 0.00046 0.00008 -0.00054 0.00005 0.00000 -0.00007 -0.00001 -0.00002 0.00005 0.00004 0.00006 0.00006 -0.00002 -0.00007 -0.00004 -0.00009 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00009 0.00000 -0.00068 -0.00658 0.00046 -0.00109 0.00023 0.00044 -0.00009 -0.00009 0.00036 0.00045 -0.00022 0.00008 0.00050 0.00008 0.00033 0.00011 0.00012 0.00038 0.00034 0.00035 0.00261 0.00019 0.00005 0.00107 -0.00016 -0.00090 0.00074 0.00001 -0.00027 0.00026 0.00010 -0.00037 0.00026 -0.00016 0.00032 -0.00012 0.00004 0.00044 -0.00048 -0.00011 0.00001 0.00010 -0.00013 -0.00015 0.00027 0.00028 0.00040 0.00006 -0.00026 -0.00027 -0.00026 -0.00263 0.00221 0.00055 0.00021 0.00202 -0.00222 -0.00140 0.00003 0.00201 0.00213 0.00022 -0.00400 -0.00423 -0.00183 -0.00205 0.00120 -0.00044 -0.00093 -0.00258 0.00012 -0.00119 0.00035 -0.00096 -0.00019 -0.00041 -0.00042 -0.00064 -0.00022 0.00109 -0.00023 0.00108 0.00016 0.00011 0.00017 0.00012 -0.00010 0.00003 0.00002 -0.00011 0.00002 0.00000 0.00035 0.00033 0.00058 0.00056 -0.00024 -0.00022 -0.00018 -0.00016 -0.00184 0.00075 0.00000 0.00259 0.00083 -0.00466 0.00162 -0.00071 0.00070 0.00029 0.00017 -0.00002 0.00023 -0.00002 0.00038 -0.00006 0.00024 -0.00005 0.00009 0.00007 -0.00002 -0.00001 -0.00002 0.00002 0.00109 -0.00025 0.00087 0.00000 -0.00035 0.00035 -0.00032 0.00036 -0.00022 -0.00013 -0.00027 0.00023 0.00003 0.00024 -0.00001 -0.00025 0.00002 -0.00005 0.00003 0.00017 -0.00029 0.00012 -0.00004 -0.00001 0.00004 0.00000 0.00001 0.00008 -0.00010 -0.00002 0.00002 -0.00058 -0.00019 0.00085 0.00235 0.00044 -0.00275 0.00849 -0.00237 -0.00910 -0.00448 -0.00482 0.00116 0.00121 0.00155 0.00159 -0.00125 -0.00228 -0.00163 -0.00266 -0.00003 0.00059 -0.00007 0.00055 -0.00021 -0.00021 -0.00017 -0.00017 0.00034 -0.00027 0.00038 -0.00023 -0.00038 -0.00009 -0.00042 -0.00013 -0.00012 -0.00024 -0.00015 -0.00007 -0.00019 -0.00011 0.00013 0.00013 0.00013 0.00013 0.00014 0.00015 -0.00015 -0.00014 0.00601 -0.00290 0.00702 -0.00188 0.00014 -0.01124 0.00208 -0.00180 0.00094 0.00073 0.00008 -0.00011 0.00059 0.00044 0.00015 0.00002 0.00074 0.00003 0.00042 0.00017 0.00010 0.00037 0.00032 0.00037 0.00370 -0.00006 0.00091 0.00107 -0.00052 -0.00054 0.00040 0.00037 -0.00049 0.00012 -0.00016 -0.00014 0.00030 0.00008 0.00031 -0.00037 0.00006 0.00040 -0.00045 0.00006 -0.00029 0.00022 -0.00016 -0.00015 0.00032 0.00028 0.00041 0.00014 -0.00036 -0.00029 -0.00024 -0.00322 0.00203 0.00140 0.00255 0.00245 -0.00498 0.00710 -0.00231 -0.00709 -0.00235 -0.00460 -0.00284 -0.00302 -0.00028 -0.00046 -0.00005 -0.00273 -0.00256 -0.00524 0.00010 -0.00060 0.00028 -0.00041 -0.00040 -0.00062 -0.00058 -0.00080 0.00012 0.00082 0.00015 0.00085 -0.00021 0.00002 -0.00025 -0.00001 -0.00022 -0.00021 -0.00014 -0.00019 -0.00017 -0.00010 0.00049 0.00046 0.00071 0.00068 -0.00010 -0.00007 -0.00033 -0.00030 0.00418 -0.00213 0.00701 0.00071 2.66558 2.95255 2.33759 2.59995 2.73239 2.59357 2.66650 2.67169 2.67809 2.67892 2.86864 2.07061 2.66083 2.06530 2.67295 2.07064 2.06883 2.08943 2.08995 2.08382 2.69457 2.04571 1.92348 2.05111 2.00934 2.22274 1.81649 2.08583 2.07595 2.12140 2.06670 2.09875 2.11767 2.09650 2.10161 2.08471 2.06443 2.09558 2.12316 2.11089 2.08289 2.08941 2.10638 2.08463 2.09214 1.94366 1.94160 1.94459 1.86982 1.88101 1.87979 1.91514 2.15016 2.21486 2.10107 1.76029 2.42182 -0.00120 3.13802 -0.00361 -3.13622 0.00620 -2.68992 0.44929 0.45074 -2.69324 -0.00908 -3.07227 3.13344 0.07024 -3.13332 0.03755 0.01073 -3.10159 3.14156 0.00344 -0.00246 -3.14059 -0.00926 3.10334 -3.13894 -0.02634 -0.00009 -3.13957 3.12946 -0.01002 -1.02257 1.06200 -3.12335 2.13129 -2.06733 0.03051 -0.00701 -3.13918 3.13106 -0.00112 0.00835 3.14049 -3.13535 -0.00322 0.00711 -3.13453 3.06665 -0.07499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002055 0.000285 0.009077 0.001843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.180922e-05 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 1 1 2 3 3 3 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 12 4 13 13 4 5 12 7 8 7 9 11 14 10 15 10 16 17 18 19 20 13 21 1.4105 1.5684 1.2359 1.3768 1.4454 1.3721 1.411 1.4139 1.4169 1.4174 1.5179 1.0957 1.4077 1.0929 1.4142 1.0956 1.0947 1.1055 1.1058 1.1025 1.4239 1.0826 -DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = 0.0021|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 4 4 4 5 1 3 3 7 7 7 9 5 5 6 5 5 10 6 6 10 8 8 9 6 6 6 18 18 19 3 3 13 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 5 12 12 3 7 8 8 9 11 11 6 14 14 10 15 15 10 16 16 9 17 17 18 19 20 19 20 20 13 21 21 2 12 12 110.1551 117.4585 115.1566 127.3846 104.0543 119.4884 118.9712 121.5402 118.4222 120.2576 121.3166 120.1161 120.3954 119.4664 118.2801 120.0451 121.6744 120.9414 119.357 119.7015 120.6959 119.4495 119.8524 111.3474 111.2217 111.4088 107.1532 107.7906 107.718 109.9137 123.079 126.8219 120.2368 100.717 139.0453 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0005 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 13 4 4 5 12 4 4 12 12 4 4 5 5 3 3 8 8 3 3 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 15 15 6 6 16 16 3 3 21 1 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 4 13 13 4 4 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 13 13 13 3 2 12 1 1 7 8 7 8 13 21 13 21 6 14 6 14 10 15 10 15 5 14 5 14 10 16 10 16 18 19 20 18 19 20 9 17 9 17 8 17 8 17 1 2 1 -0.4757 179.9275 0.1995 -179.5572 0.6191 -153.9579 25.9157 25.8413 -154.2851 -0.5174 -175.8717 179.6795 4.3252 -179.5313 2.1859 0.5984 -177.6843 180.0213 0.2328 -0.1078 -179.8963 -0.5377 177.761 -179.8569 -1.5582 0.0074 -179.8851 179.319 -0.5735 -58.5762 60.86 -178.9471 122.1247 -118.4391 1.7538 -0.4295 -179.8883 179.3553 -0.1034 0.4843 179.9408 -179.6236 -0.167 0.1681 -179.4735 175.3047 -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 = 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13268 0.85883 0.98640 0.91316 1.00527 1.13838 1.19990 0.21314 0.31426 0.41439 1.13244 0.85922 0.97782 0.81443 1.09175 1.19403 1.13187 0.20373 0.38162 0.37956 1.15931 0.83078 0.85509 0.69856 1.01503 1.00467 1.04287 0.09323 0.14786 0.29634 1.16022 0.82978 0.93779 0.86588 0.78249 1.01792 0.96128 0.00499 0.20101 0.22628 1.17435 0.81407 0.76813 0.28203 0.76926 0.96991 0.85029 -0.10138 -0.23167 0.19416 1.17439 0.81399 0.76155 0.36459 0.91662 0.92131 0.75243 -0.23879 -0.15893 0.19595 1.17431 0.81398 0.74856 0.57244 0.92943 0.92852 0.78730 0.09164 0.20533 0.23804 1.17434 0.81407 0.75316 0.55530 0.93783 0.92652 0.76986 0.10865 0.12896 0.22221 1.17438 0.81403 0.75506 0.55231 0.94697 0.91446 0.76175 0.20646 0.08633 0.23283 1.17439 0.81411 0.75798 0.51383 0.92179 0.94579 0.75220 -0.03689 0.10299 0.23351 1.17415 0.81430 0.72342 0.73175 0.92056 0.90087 0.93259 0.21774 0.17688 0.22565 1.17408 0.81454 0.74082 0.45703 0.85598 0.88967 0.93313 0.06665 0.17432 0.26773 1.17454 0.81400 0.80181 0.23894 0.94007 0.76761 0.80005 0.09241 0.10291 0.15028 0.51409 0.22136 0.50991 0.21300 0.51738 0.23425 0.51586 0.24276 0.50901 0.25370 0.50862 0.24987 0.51216 0.25538 0.50840 0.18857 -8.1240 -0.9155 -1.1189 8.2516 -91.3776 -68.9128 -77.8459 2.8003 -1.4087 -2.5501 -11.9989 10.4660 1.5329 2.8003 -1.4087 -2.5501 -147.9586 15.0435 -11.4716 -17.3401 22.0018 -7.5350 12.2455 -1.3803 -10.4689 -1.8002 -3308.3342 -631.2334 -135.7833 94.4984 -16.2285 -22.8885 -16.9232 -34.7152 -11.5749 -607.2873 -535.8754 -137.2662 -28.6103 -12.8937 -2.0824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:11,10,9,8,7,12,6,5,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1NN2C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;s3;;s5s6;s5;s6;s8s9;s6;s3;s1s2s12;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.437092 0.000000 2.197315 3.519818 0.000000 1.410490 3.589702 1.376788 0.000000 3.566374 4.908141 1.445424 2.412476 0.000000 5.943095 6.903659 3.767946 4.832194 2.450445 0.000000 4.635918 5.492983 2.467401 3.660197 1.411006 1.416869 0.000000 4.176626 5.931068 2.463325 2.819562 1.413853 2.861611 2.465163 0.000000 6.316721 7.656300 4.245040 5.032389 2.799621 1.417392 2.434798 2.452357 0.000000 5.572905 7.241476 3.742237 4.208358 2.422051 2.463812 2.819113 1.407655 1.414238 0.000000 7.168574 7.801053 5.012199 6.174202 3.841857 1.517937 2.545406 4.379515 2.559238 3.860597 0.000000 2.306077 2.492640 1.372070 2.320380 2.525887 4.422185 3.020911 3.732261 5.192177 4.917154 5.398582 0.000000 1.568366 1.235898 2.289348 2.444118 3.696636 5.791793 4.387574 4.702581 6.469576 6.016603 6.796707 1.423948 0.000000 4.687153 5.077498 2.695467 3.989801 2.180826 2.176111 1.095707 3.455134 3.429277 3.914346 2.744246 2.750152 4.113234 0.000000 3.845463 5.872246 2.680164 2.509163 2.177316 3.954351 3.449908 1.092896 3.451773 2.188958 5.472221 3.993081 4.677010 4.349762 0.000000 7.402415 8.741437 5.340663 6.100137 3.895245 2.175343 3.428660 3.440067 1.095645 2.176237 2.764743 6.268371 7.560617 4.336160 4.353914 0.000000 6.255413 8.089845 4.626231 4.871069 3.416861 3.451495 3.913815 2.166839 2.177103 1.094724 4.734959 5.860886 6.865098 5.009026 2.519860 2.502030 0.000000 7.349785 7.674860 5.213389 6.490721 4.196309 2.178970 2.860685 4.893391 3.303390 4.518859 1.105480 5.357027 6.767530 2.796568 5.963433 3.550204 5.423368 0.000000 7.277035 7.827910 5.230680 6.355158 4.203367 2.177627 2.874014 4.884813 3.281192 4.496400 1.105784 5.540654 6.874002 2.805939 5.956059 3.519361 5.394934 1.779296 0.000000 8.083299 8.843779 5.910014 6.999719 4.627359 2.177483 3.464538 4.893806 2.663703 4.075273 1.102517 6.407102 7.807216 3.814877 5.970490 2.407678 4.756695 1.783933 1.783354 0.000000 3.373147 3.007353 2.162397 3.335294 2.851820 4.191887 2.863525 4.169722 5.165199 5.156759 4.927798 1.082576 2.246635 2.321259 4.633240 6.182948 6.168283 4.695693 5.086585 5.971213 0.000000 1.9962862 0.4248483 0.3560591 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 23302 LenC2= 4122 LenP2D= 14459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.64D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -606.545842421273 -606.039589532294 0.506252888979 -606.602869589709 -0.563280057415 -606.829770643912 -0.226901054203 -606.831219116598 -0.001448472686 -606.851647015027 -0.020427898429 -606.852102312429 -0.000455297402 -606.852227789617 -0.000125477187 -606.852308240305 -0.000080450688 -606.852314532006 -0.000006291702 -606.852342537195 -0.000028005189 -606.852341992138 0.000000545056 -606.852342658858 -0.000000666720 -606.852342788622 -0.000000129764 -606.852342852110 -0.000000063487 -606.852342859938 -0.000000007829 -606.852342860365 -0.000000000427 -606.852342860386 -0.000000000020 -606.852342860384 0.000000000002 -606.852342860 19 6.048206311725e+02 -2.872930169523e+03 9.325251246160e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.19622128e+00 -3.60200036e-01 -4.40210390e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.018492599 0.000598415 0.001124204 0.071264460 -0.043785996 -0.017199345 -0.007359152 -0.036420693 -0.022117134 -0.036785767 0.061310026 0.030478025 0.014401019 0.003389163 0.003778732 -0.003705745 -0.001735656 -0.001032269 0.004708192 0.000116443 -0.001047456 0.006864659 0.008031963 0.000561113 -0.006267226 -0.001399459 -0.000056823 -0.001990351 0.011824884 -0.000904107 -0.008373287 -0.012309896 0.001298825 0.002442296 -0.003537532 0.000946193 -0.047266280 0.020976661 0.007211503 0.001435476 -0.002238133 0.001171764 0.002406850 -0.000524357 0.000057560 -0.003448307 -0.000731681 -0.000150217 -0.000651256 0.002014758 -0.000477500 0.001380034 -0.002731719 -0.001980528 0.000881011 -0.002047260 0.002722604 -0.002353358 0.002570386 -0.000474094 -0.006075867 -0.003370318 -0.003911051 0.071264460 0.017466624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -606.867650300616 -606.867715981048 -0.000065680432 -606.867600493278 0.000115487769 -606.867725674852 -0.000125181574 -606.867733705661 -0.000008030809 -606.867776190989 -0.000042485328 -606.867775943536 0.000000247453 -606.867776292538 -0.000000349002 -606.867776267047 0.000000025492 -606.867776405804 -0.000000138757 -606.867776415301 -0.000000009497 -606.867776415547 -0.000000000246 -606.867776415554 -0.000000000008 -606.867776415570 -0.000000000016 -606.867776416 14 6.041177486745e+02 -2.855354014088e+03 9.242414170275e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -18.842801 -18.762316 -14.141588 -14.106034 -10.025725 -9.991650 -9.965753 -9.951654 -9.943979 -9.940196 -9.938888 -9.935772 -9.917304 -1.073514 -0.968622 -0.928355 -0.815840 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1.169975 1.226303 1.235822 1.261206 1.278310 1.395962 1.433906 1.641586 1.669964 22.251032 22.326718 22.517109 22.525520 22.582279 22.598914 22.627714 22.662086 22.749250 31.338653 31.424465 41.455640 41.529592 29.115914 29.117170 22.043434 22.048824 15.956727 15.955829 15.954665 15.956271 15.953561 15.954370 15.955601 15.954994 15.955823 2.192485 2.647666 2.488990 1.583404 1.981325 1.754425 1.637811 1.524390 1.823834 1.706593 1.699868 1.708719 1.360412 1.245330 1.387781 1.560400 1.409860 1.335339 0.952258 1.280291 2.454144 1.359959 1.321107 1.943101 1.871053 1.403919 1.538919 2.042452 1.876158 1.276914 1.244058 2.487608 2.035118 2.095620 1.409905 1.778773 2.139568 3.009985 2.177776 1.659243 2.073371 1.067918 1.948744 1.851203 1.429318 1.487906 1.363320 1.426529 1.730481 1.473519 0.959211 1.598389 1.461394 1.201164 1.327954 1.375487 1.471096 1.367532 1.281156 1.294467 1.258774 1.664797 1.920480 1.467654 1.984262 1.609859 2.095870 1.877801 1.607725 2.014385 1.710514 2.031289 1.564956 2.307463 2.555698 2.047081 1.861361 1.807648 1.798676 1.646041 1.883990 2.135182 2.305873 2.935638 2.129312 3.489696 2.209446 2.238104 2.037879 2.209001 2.699098 2.366166 2.726749 2.399073 2.447451 2.624010 2.552163 2.741373 2.907901 2.888065 2.532190 2.819009 2.958477 2.890404 2.734447 2.973177 2.825621 2.638607 2.747270 3.097603 2.585129 3.055832 2.665709 3.153027 2.647710 2.931035 3.998344 3.004431 5.076950 5.206503 57.409239 57.408193 57.410771 57.407647 57.391986 57.397935 57.387660 57.397316 57.383269 80.087025 80.059692 105.845720 105.844027 6.041177486745D+02 PT773.900S Fri Nov 3 03:16:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C H H H H H H H H -0.176415 -0.166476 -0.143735 0.012359 0.510856 0.496902 -0.489558 -0.390899 -0.444566 -0.179689 -0.817906 -0.373941 0.117369 0.264558 0.277085 0.248372 0.241388 0.237292 0.241514 0.232465 0.303027 0.00000 -9.99165 -9.96575 -9.95165 -9.94398 -9.94020 -9.93889 -9.93577 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13277 0.85880 0.98867 0.92881 0.98786 1.10499 1.20426 0.24142 0.31561 0.44333 1.13255 0.85913 0.98225 0.84411 1.09278 1.17397 1.10622 0.23869 0.38222 0.38719 1.15935 0.83076 0.85450 0.71524 1.01257 0.98778 1.04324 0.10147 0.09727 0.34258 1.16056 0.82948 0.95926 0.91327 0.73922 0.95461 0.96389 0.01807 0.18250 0.26690 1.17436 0.81410 0.76740 0.28741 0.77493 0.96576 0.84541 -0.10424 -0.21943 0.20031 1.17444 0.81401 0.75979 0.39507 0.90769 0.91301 0.74666 -0.22890 -0.15282 0.20041 1.17433 0.81400 0.74771 0.57817 0.92415 0.92317 0.78517 0.09188 0.19098 0.24414 1.17435 0.81409 0.75303 0.56704 0.93601 0.92338 0.76466 0.08953 0.12649 0.22257 1.17441 0.81405 0.75492 0.56347 0.94214 0.90793 0.75557 0.20277 0.07530 0.23898 1.17441 0.81413 0.75714 0.52783 0.91644 0.94111 0.74753 -0.02756 0.10046 0.23765 1.17418 0.81432 0.72279 0.73762 0.91410 0.89196 0.93009 0.21474 0.17828 0.22535 1.17414 0.81450 0.74836 0.45597 0.86566 0.88194 0.91343 0.05173 0.14495 0.26194 1.17463 0.81402 0.79947 0.27295 0.91815 0.75010 0.78905 0.08312 0.09397 0.16571 0.51337 0.23545 0.50878 0.20925 0.51503 0.24172 0.51416 0.24655 0.50713 0.25609 0.50678 0.25297 0.51050 0.25925 0.50509 0.20361 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C H H H H H H H H -0.206528 -0.199120 -0.144761 0.012235 0.494001 0.470645 -0.473695 -0.371144 -0.429556 -0.189128 -0.803432 -0.312612 0.138821 0.251181 0.281971 0.243247 0.239287 0.236785 0.240253 0.230259 0.291292 0.00000 -3.24118522e+00 -4.35982864e-01 -3.46686825e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2383 -1.1082 -0.8812 8.3590 -92.1948 -69.5001 -77.9506 2.6615 -1.0588 -1.9780 -12.3130 10.3817 1.9313 2.6615 -1.0588 -1.9780 -153.7421 11.2105 -8.4571 -21.2604 21.6888 -5.3865 12.9850 -0.9234 -8.3144 -1.6224 -3363.2232 -675.0276 -114.4452 93.7171 -10.5612 -29.2582 -16.3583 -27.1711 -12.2031 -632.8891 -539.4635 -142.0717 -24.9446 -10.4692 -1.4429 0 -606.8677764 3.702E-9 5.638E-4 -9.1544098,7.718563,1.4358469,1.9787585,-0.7872264,-1.4705585 C01 [X(C9H8N2O2)] -3.2411852 -0.4359829 -0.3466868 @ -0.000476853 -0.000431324 -0.000046506 0.001641153 -0.001265491 -0.000339840 0.000340492 0.001450428 0.000707865 0.000265348 -0.001142668 -0.000415025 -0.000241242 -0.000154538 -0.000172191 -0.000211886 -0.000137533 -0.000025754 0.000183077 0.000001844 0.000093481 0.000447709 -0.000050654 -0.000035113 -0.000042274 0.000068601 -0.000014952 -0.000268604 0.000235774 -0.000009527 0.000025752 0.000002571 0.000028918 -0.000495673 -0.001046149 -0.000676558 -0.000864434 0.002662589 0.000796322 0.000036881 -0.000032747 -0.000012763 -0.000003321 0.000033350 0.000027728 -0.000081499 -0.000028442 0.000000762 0.000003247 0.000048262 -0.000019227 0.000014545 -0.000099619 -0.000076153 0.000001705 -0.000082335 0.000072512 -0.000112739 0.000031361 -0.000015150 -0.000161383 -0.000063282 0.000131173 168.10849999999994 AuxInfo=1/0/N:11,10,9,8,7,12,6,5,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1NN2C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;s3;;s5s6;s5;s6;s8s9;s6;s3;s1s2s12;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000198874 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:11,10,9,8,7,12,6,5,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1NN2C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;s3;;s5s6;s5;s6;s8s9;s6;s3;s1s2s12;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32612.inp" -scrdir="/scratch/" chk=000198874-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 000198874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002666 0.000564 0.026430 0.009815 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.119096e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.1271061286 146 344 146 46 46 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 21 21 21 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 0 168.10849999999994 AuxInfo=1/0/N:11,10,9,8,7,12,6,5,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1NN2C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;s3;;s5s6;s5;s6;s8s9;s6;s3;s1s2s12;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.437091 0.000000 2.197316 3.519818 0.000000 1.410490 3.589702 1.376788 0.000000 3.566373 4.908141 1.445424 2.412475 0.000000 5.943095 6.903659 3.767945 4.832193 2.450445 0.000000 4.635919 5.492983 2.467401 3.660197 1.411006 1.416869 0.000000 4.176626 5.931068 2.463325 2.819562 1.413853 2.861610 2.465163 0.000000 6.316722 7.656300 4.245040 5.032389 2.799622 1.417391 2.434798 2.452357 0.000000 5.572905 7.241476 3.742236 4.208357 2.422050 2.463811 2.819112 1.407654 1.414239 0.000000 7.168574 7.801053 5.012198 6.174201 3.841858 1.517937 2.545406 4.379515 2.559238 3.860597 0.000000 2.306077 2.492640 1.372070 2.320380 2.525887 4.422185 3.020912 3.732262 5.192177 4.917153 5.398582 0.000000 1.568366 1.235897 2.289348 2.444118 3.696636 5.791793 4.387574 4.702582 6.469576 6.016603 6.796707 1.423948 0.000000 4.687153 5.077498 2.695466 3.989801 2.180826 2.176110 1.095707 3.455134 3.429277 3.914346 2.744245 2.750153 4.113234 0.000000 3.845464 5.872246 2.680164 2.509163 2.177316 3.954351 3.449908 1.092896 3.451773 2.188958 5.472221 3.993081 4.677010 4.349762 0.000000 7.402416 8.741437 5.340663 6.100136 3.895246 2.175343 3.428661 3.440067 1.095646 2.176238 2.764744 6.268371 7.560618 4.336160 4.353914 0.000000 6.255412 8.089844 4.626230 4.871068 3.416860 3.451495 3.913815 2.166838 2.177103 1.094724 4.734959 5.860885 6.865098 5.009025 2.519860 2.502030 0.000000 7.349785 7.674860 5.213388 6.490720 4.196309 2.178970 2.860685 4.893391 3.303390 4.518859 1.105480 5.357026 6.767530 2.796568 5.963433 3.550204 5.423367 0.000000 7.277035 7.827910 5.230680 6.355158 4.203367 2.177627 2.874014 4.884813 3.281192 4.496400 1.105783 5.540654 6.874002 2.805939 5.956059 3.519361 5.394934 1.779296 0.000000 8.083299 8.843778 5.910013 6.999718 4.627360 2.177483 3.464538 4.893805 2.663703 4.075272 1.102516 6.407102 7.807215 3.814876 5.970490 2.407679 4.756695 1.783933 1.783353 0.000000 3.373147 3.007353 2.162396 3.335293 2.851819 4.191887 2.863525 4.169722 5.165198 5.156758 4.927797 1.082576 2.246635 2.321259 4.633240 6.182948 6.168282 4.695692 5.086585 5.971212 0.000000 C9H8N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:11,10,9,8,7,12,6,5,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1NN2C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;s3;;s5s6;s5;s6;s8s9;s6;s3;s1s2s12;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9962865 0.4248483 0.3560591 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= 23302 LenC2= 4122 LenP2D= 14459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.64D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -606.555748210684 -606.533226436793 0.022521773892 -606.612815272323 -0.079588835531 -605.813709335871 0.799105936453 -606.832436207979 -1.018726872109 -606.852439850782 -0.020003642802 -606.866721880039 -0.014282029257 -606.867495710609 -0.000773830571 -606.867660060103 -0.000164349494 -606.867711550607 -0.000051490504 -606.867714611165 -0.000003060558 -606.867774101523 -0.000059490358 -606.867772409352 0.000001692171 -606.867774317620 -0.000001908268 -606.867774323124 -0.000000005505 -606.867774392021 -0.000000068897 -606.867774402346 -0.000000010325 -606.867774402602 -0.000000000256 -606.867774402664 -0.000000000062 -606.867774402686 -0.000000000022 -606.867774403 20 6.041177630263e+02 -2.855354116996e+03 9.242414734387e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 5.14D+02 1.65D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 5.55D+02 4.65D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 2.65D+00 1.66D-01. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 1.26D-03 4.08D-03. 49 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 2.63D-07 5.21D-05. 10 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 1.66D-11 4.88D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 3.03D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 313 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.600 -8.087 125.765 0.035 2.397 54.313 345.581 -25.702 342.333 1.209 33.167 92.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT756.600S Fri Nov 3 03:19:57 2017 -18.84280 -18.76232 -14.14159 -14.10603 -10.02572 -9.99165 -9.96575 -9.95165 -9.94398 -9.94020 -9.93889 -9.93577 -9.91730 -1.07351 -0.96862 -0.92835 -0.81584 -0.76324 -0.73938 -0.72222 -0.65310 -0.64004 -0.59280 -0.56488 -0.55049 -0.51609 -0.47378 -0.46268 -0.45205 -0.44083 -0.41454 -0.40068 -0.39937 -0.38249 -0.37105 -0.36613 -0.35690 -0.34352 -0.33882 -0.33514 -0.32387 -0.31647 -0.25827 -0.25043 -0.23780 -0.20479 -0.11904 -0.07164 -0.05497 0.00244 0.01947 0.04340 0.06250 0.07247 0.07827 0.09240 0.10300 0.11435 0.11765 0.12755 0.14269 0.15101 0.15242 0.15851 0.18512 0.20067 0.21067 0.22183 0.23002 0.24179 0.25794 0.26636 0.27482 0.28068 0.28565 0.30043 0.30623 0.32221 0.33583 0.34064 0.34972 0.35159 0.36543 0.37293 0.38299 0.38863 0.39008 0.39822 0.41104 0.42768 0.44542 0.45055 0.46225 0.48660 0.49914 0.51014 0.54217 0.55716 0.59730 0.60146 0.61287 0.62969 0.63635 0.68910 0.69542 0.70897 0.72163 0.76940 0.78650 0.81326 0.84984 0.86219 0.87523 0.89345 0.90415 0.92196 0.94475 0.97350 1.02480 1.03520 1.04824 1.07342 1.09339 1.14672 1.16998 1.22630 1.23582 1.26121 1.27832 1.39596 1.43391 1.64159 1.66998 22.25103 22.32672 22.51711 22.52552 22.58228 22.59891 22.62771 22.66209 22.74925 31.33866 31.42447 41.45564 41.52959 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 O O N N C C C C C C C C C H H H H H H H H -0.206528 -0.199123 -0.144794 0.012234 0.493972 0.470714 -0.473732 -0.371136 -0.429558 -0.189145 -0.803425 -0.312584 0.138833 0.251195 0.281977 0.243249 0.239288 0.236783 0.240252 0.230258 0.291273 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.206528 -0.199123 -0.144794 0.012234 0.493972 0.470714 -0.222537 -0.089159 -0.186309 0.050143 -0.096133 -0.021312 0.138833 0.00000 -3.25421526e+00 -3.89602677e-01 -2.71995543e-01 1.84599755e+02 -8.08704339e+00 1.25765191e+02 3.50183770e-02 2.39710662e+00 5.43129829e+01 -38.7988 -9.4761 -5.8048 -0.0010 -0.0006 -0.0004 6.1296 41.3871 85.1935 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 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 -38.6518 41.3697 85.1847 114.4746 206.2830 218.6564 291.0077 312.2358 331.6485 408.5310 435.1816 458.8426 512.7519 517.1883 561.5341 605.1215 626.4073 654.7868 681.6312 694.1859 724.5997 801.5285 826.9849 884.8276 925.6184 929.4756 975.2283 987.9815 992.3155 1000.4613 1046.6147 1051.3761 1100.1941 1110.6549 1175.7655 1185.1811 1245.4880 1275.7002 1313.6769 1386.8484 1401.8026 1420.0096 1443.7919 1471.0791 1478.8761 1494.0719 1600.4131 1620.7755 1795.6408 2985.1284 3064.6359 3095.5096 3138.1210 3144.9356 3160.4232 3184.8204 3282.8750 1.0283 5.9426 5.7949 5.3524 3.4181 4.4808 4.1836 7.8879 6.7901 5.0005 2.9738 7.7080 6.0040 5.1104 5.3684 5.7203 1.5625 7.7345 3.7500 2.2014 8.0823 1.4247 6.2177 1.3632 1.5233 4.2094 3.5626 4.7089 1.3646 2.1098 2.1373 1.5797 1.5861 3.8342 2.2173 1.1084 3.1892 2.2648 1.3531 5.4052 1.2858 4.1874 2.8281 1.0448 1.2406 2.7365 6.0858 6.5551 12.1108 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