Gaussian 09 GINC-KIMIK2030 CBGUSER 000297183 EM64L-G09RevD.01 21-Apr-2018 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 100.07430000000001 0 1 AuxInfo=1/0/N:8,7,6,4,3,2,5,1/CRV:1.3,2.3,7.3,8.1/rA:16O1CCCC3CC3C3HHHHHHHH/rB:;s2;s3;s1s2s4;s2;s3;s6s7;s2;s3;s4;s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19623.inp" -scrdir="/scratch/" chk=000297183.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 000297183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 6 6 6 7 7 8 5 3 5 6 9 4 7 10 5 11 12 8 13 14 8 15 16 1.1936 1.5806 1.5348 1.5368 1.0964 1.5517 1.5057 1.0974 1.5263 1.0954 1.0975 1.5137 1.1051 1.1058 1.3409 1.0763 1.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 2 4 4 7 3 3 3 5 5 11 1 1 2 2 2 2 8 8 13 3 3 8 6 6 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 5 6 9 6 9 9 4 7 10 7 10 10 5 11 12 11 12 12 2 4 4 8 13 14 13 14 14 8 15 15 7 16 16 87.9364 106.2728 116.7618 115.5362 114.2652 113.4616 90.0155 104.3187 116.4068 115.357 114.7671 113.4845 89.3007 115.4922 115.3765 114.8502 114.3482 107.0472 133.7953 133.4882 92.7163 104.4844 111.3766 112.0026 111.1224 111.6551 106.3167 111.8047 120.4482 127.7471 113.1068 119.6067 127.2864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 5 5 5 6 6 6 9 9 9 3 3 6 6 9 9 3 3 3 5 5 5 9 9 9 2 2 2 7 7 7 10 10 10 2 2 4 4 10 10 3 3 11 11 12 12 2 2 13 13 14 14 3 3 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 4 7 10 4 7 10 4 7 10 1 4 1 4 1 4 8 13 14 8 13 14 8 13 14 5 11 12 5 11 12 5 11 12 8 15 8 15 8 15 1 2 1 2 1 2 7 16 7 16 7 16 6 16 6 16 -1.3145 114.9207 -119.2105 -117.3447 -1.1095 124.7593 114.9419 -128.8229 -2.9541 -178.8213 1.3378 -71.7516 108.4076 62.6241 -117.2167 1.0055 -119.0477 122.0335 -94.612 145.3348 26.416 130.6513 10.5981 -108.3207 1.3211 -116.0523 118.1003 -104.5701 138.0564 12.2091 120.6563 3.2828 -122.5645 0.8211 -179.26 97.7867 -82.2943 -126.8664 53.0525 178.7963 -1.362 -63.2546 116.5871 61.0916 -119.0667 -0.5493 179.525 119.6741 -60.2515 -121.8077 58.2666 -0.1889 179.7299 179.8995 -0.1817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2052 LenP2D= 7940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.05D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00641 0.01107 0.01228 0.01770 0.01909 0.03112 0.03682 0.04184 0.04845 0.05252 0.05466 0.05851 0.06191 0.07126 0.07269 0.07745 0.08229 0.09155 0.09918 0.14445 0.15998 0.16700 0.18291 0.22663 0.24096 0.24985 0.27613 0.28154 0.28730 0.29710 0.32296 0.33017 0.33247 0.33921 0.34022 0.34068 0.34514 0.36325 0.37340 0.53618 0.87319 RFO step: Lambda=-9.64605979D-08. 1 2 3 0.00129376 0.00000122 0.00000000 0.00000823 0.00000816 0.00000816 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.35079 2.99633 2.93335 2.94143 2.08601 2.98817 2.86836 2.08401 2.92586 2.09086 2.08570 2.88382 2.09315 2.09179 2.57168 2.06965 2.07035 1.52650 1.88517 2.03430 2.02966 1.96315 1.98170 1.58262 1.79298 2.05301 2.01285 1.99769 1.98259 1.53157 1.99758 2.04406 1.96068 2.01265 1.89771 2.32331 2.33194 1.62638 1.79515 1.95363 1.94698 1.94267 1.96442 1.86315 1.96535 2.13799 2.17979 1.97327 2.13073 2.17915 -0.12524 1.90258 -2.18935 -2.16482 -0.13699 2.05426 1.86333 -2.39203 -0.20078 -2.95793 0.12811 -1.05787 2.02817 1.26971 -1.92743 0.14779 -1.93932 2.25739 -1.53192 2.66415 0.57768 2.43209 0.34498 -1.74149 0.12554 -1.85679 2.17511 -1.69733 2.60353 0.35224 2.23719 0.25487 -1.99642 0.07278 -3.05823 1.76420 -1.36681 -2.16353 0.98864 2.95715 -0.12844 -1.30881 1.88879 0.87880 -2.20679 -0.10857 3.04143 1.98613 -1.14705 -2.20619 0.94381 0.02245 -3.12783 -3.13003 0.00288 0.00020 -0.00003 0.00000 0.00001 -0.00002 -0.00007 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00021 -0.00016 -0.00004 -0.00021 0.00005 0.00000 -0.00005 0.00005 -0.00007 0.00003 -0.00001 -0.00002 -0.00005 -0.00002 -0.00003 -0.00012 0.00005 -0.00004 -0.00027 0.00002 0.00026 0.00000 -0.00009 0.00009 0.00004 0.00009 -0.00011 0.00003 -0.00045 0.00051 -0.00059 0.00044 0.00002 -0.00004 0.00013 -0.00013 -0.00005 0.00021 -0.00011 0.00007 -0.00015 0.00002 0.00001 -0.00008 0.00007 -0.00001 -0.00004 0.00005 -0.00114 -0.00111 -0.00127 -0.00082 -0.00079 -0.00094 -0.00119 -0.00116 -0.00131 0.00201 0.00116 0.00197 0.00112 0.00210 0.00125 0.00087 0.00071 0.00062 0.00109 0.00093 0.00083 0.00106 0.00090 0.00081 0.00116 0.00188 0.00179 0.00125 0.00198 0.00189 0.00128 0.00201 0.00192 0.00038 0.00035 0.00034 0.00031 0.00040 0.00037 -0.00203 -0.00117 -0.00261 -0.00174 -0.00272 -0.00186 -0.00068 -0.00034 -0.00042 -0.00008 -0.00045 -0.00011 0.00019 -0.00016 0.00022 -0.00013 0.00019 -0.00011 0.00001 0.00011 -0.00002 -0.00014 -0.00014 0.00003 0.00005 0.00001 0.00000 0.00002 -0.00005 0.00005 0.00009 -0.00001 -0.00001 -0.00004 0.00009 0.00022 -0.00018 0.00014 -0.00018 0.00006 0.00002 0.00005 -0.00004 -0.00012 0.00005 -0.00005 -0.00023 0.00031 -0.00036 0.00025 0.00004 -0.00004 0.00009 -0.00004 -0.00012 -0.00007 -0.00006 0.00001 0.00023 0.00002 -0.00004 0.00010 -0.00006 0.00010 -0.00001 -0.00009 -0.00030 -0.00032 -0.00021 -0.00011 -0.00013 -0.00002 -0.00013 -0.00015 -0.00004 0.00022 0.00030 0.00028 0.00036 -0.00003 0.00005 -0.00043 -0.00033 -0.00026 -0.00036 -0.00026 -0.00019 -0.00019 -0.00009 -0.00003 0.00030 0.00076 0.00063 0.00025 0.00071 0.00058 0.00036 0.00081 0.00068 0.00073 0.00040 0.00079 0.00047 0.00061 0.00029 -0.00023 -0.00030 -0.00056 -0.00063 -0.00061 -0.00069 0.00093 0.00009 0.00077 -0.00006 0.00096 0.00013 -0.00108 -0.00022 -0.00075 0.00012 0.00023 -0.00013 0.00021 -0.00005 -0.00006 -0.00034 -0.00010 0.00003 0.00001 0.00006 -0.00007 0.00006 -0.00006 0.00003 0.00004 -0.00003 -0.00003 -0.00017 0.00013 0.00019 -0.00044 0.00016 0.00008 0.00004 -0.00007 0.00015 0.00001 -0.00003 -0.00007 -0.00004 -0.00068 0.00083 -0.00095 0.00070 0.00006 -0.00007 0.00022 -0.00020 -0.00019 0.00014 -0.00016 0.00009 0.00008 0.00004 -0.00005 0.00003 0.00002 0.00008 -0.00005 -0.00003 -0.00144 -0.00143 -0.00148 -0.00093 -0.00092 -0.00096 -0.00132 -0.00130 -0.00135 0.00223 0.00146 0.00224 0.00147 0.00208 0.00131 0.00045 0.00038 0.00035 0.00075 0.00069 0.00065 0.00088 0.00081 0.00078 0.00146 0.00263 0.00241 0.00152 0.00269 0.00248 0.00164 0.00282 0.00260 0.00110 0.00075 0.00112 0.00077 0.00101 0.00066 -0.00227 -0.00147 -0.00317 -0.00237 -0.00333 -0.00254 0.00026 -0.00024 0.00036 -0.00015 0.00053 0.00002 -0.00090 -0.00038 -0.00054 -0.00002 2.35102 2.99620 2.93357 2.94138 2.08595 2.98783 2.86826 2.08404 2.92587 2.09092 2.08563 2.88387 2.09309 2.09182 2.57172 2.06962 2.07031 1.52633 1.88530 2.03449 2.02921 1.96331 1.98178 1.58266 1.79291 2.05316 2.01287 1.99765 1.98252 1.53153 1.99690 2.04489 1.95973 2.01334 1.89776 2.32325 2.33216 1.62617 1.79496 1.95377 1.94682 1.94276 1.96451 1.86319 1.96530 2.13802 2.17982 1.97336 2.13068 2.17912 -0.12669 1.90116 -2.19083 -2.16575 -0.13791 2.05329 1.86201 -2.39333 -0.20213 -2.95569 0.12957 -1.05563 2.02963 1.27179 -1.92613 0.14824 -1.93894 2.25774 -1.53118 2.66483 0.57833 2.43297 0.34579 -1.74071 0.12699 -1.85415 2.17752 -1.69581 2.60623 0.35472 2.23883 0.25769 -1.99382 0.07388 -3.05748 1.76532 -1.36604 -2.16252 0.98930 2.95488 -0.12991 -1.31198 1.88641 0.87546 -2.20933 -0.10831 3.04119 1.98649 -1.14720 -2.20566 0.94384 0.02155 -3.12821 -3.13057 0.00286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000024 0.006323 0.001294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.798285e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 2 3 3 3 4 4 4 6 6 6 7 7 8 5 3 5 6 9 4 7 10 5 11 12 8 13 14 8 15 16 1.244 1.5856 1.5523 1.5565 1.1039 1.5813 1.5179 1.1028 1.5483 1.1064 1.1037 1.5261 1.1076 1.1069 1.3609 1.0952 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 3 3 3 5 5 6 2 2 2 4 4 7 3 3 3 5 5 11 1 1 2 2 2 2 8 8 13 3 3 8 6 6 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 5 6 9 6 9 9 4 7 10 7 10 10 5 11 12 11 12 12 2 4 4 8 13 14 13 14 14 8 15 15 7 16 16 87.462 108.0125 116.557 116.2908 112.48 113.5428 90.6773 102.7303 117.6287 115.3281 114.4589 113.594 87.7527 114.4527 117.1158 112.3387 115.3162 108.7306 133.1161 133.6102 93.1846 102.8543 111.9347 111.5537 111.3068 112.5532 106.7506 112.6065 122.4976 124.8928 113.0603 122.0819 124.8559 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 5 5 5 6 6 6 9 9 9 3 3 6 6 9 9 3 3 3 5 5 5 9 9 9 2 2 2 7 7 7 10 10 10 2 2 4 4 10 10 3 3 11 11 12 12 2 2 13 13 14 14 3 3 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 7 10 4 7 10 4 7 10 1 4 1 4 1 4 8 13 14 8 13 14 8 13 14 5 11 12 5 11 12 5 11 12 8 15 8 15 8 15 1 2 1 2 1 2 7 16 7 16 7 16 6 16 6 -7.1758 109.01 -125.4407 -124.0349 -7.8491 117.7002 106.7609 -137.0533 -11.5041 -169.4767 7.3403 -60.6115 116.2055 72.7491 -110.4339 8.4677 -111.115 129.3391 -87.7728 152.6444 33.0985 139.3486 19.7658 -99.7801 7.1927 -106.386 124.6245 -97.2499 149.1713 20.1819 128.1816 14.6028 -114.3866 4.17 -175.2238 101.0813 -78.3125 -123.9614 56.6448 169.4321 -7.3589 -74.9895 108.2195 50.3515 -126.4395 -6.2205 174.2613 113.7968 -65.7214 -126.4052 54.0766 1.2861 -179.2114 -179.3373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,7,6,4,3,2,5,1/CRV:1.3,2.3,7.3,8.1/rA:16O1CCCC3CC3C3HHHHHHHH/rB:;s2;s3;s1s2s4;s2;s3;s6s7;s2;s3;s4;s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.513203 0.000000 3.356620 1.580583 0.000000 2.502318 2.215218 1.551650 0.000000 1.193605 1.534835 2.163158 1.526251 0.000000 3.325318 1.536774 2.494230 3.276182 2.598263 0.000000 4.263889 2.437697 1.505654 2.583727 3.157211 2.383802 0.000000 4.244910 2.411786 2.358990 3.332932 3.321659 1.513726 1.340897 0.000000 2.975551 1.096415 2.293692 2.991911 2.222833 2.214829 3.295991 3.257549 0.000000 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H 1S 2S 16 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13246 0.85920 0.98011 0.81724 1.10749 1.24538 1.05445 0.23913 0.35468 0.33381 1.17435 0.81399 0.73216 0.58146 0.86217 0.85370 0.91272 0.08128 0.05873 0.21196 1.17432 0.81413 0.73013 0.56499 0.86031 0.87356 0.89234 0.02563 0.10838 0.13422 1.17430 0.81409 0.73543 0.62842 0.86396 0.89622 0.92366 0.13729 0.15296 0.24132 1.17467 0.81380 0.79854 0.33033 0.84655 0.88997 0.72500 0.09007 0.10318 0.13595 1.17427 0.81424 0.72970 0.64319 0.86962 0.90559 0.90397 0.13361 0.14197 0.17107 1.17444 0.81413 0.75872 0.47629 0.85375 0.94434 0.80447 0.14254 0.11152 0.17681 1.17448 0.81416 0.76163 0.47441 0.86107 0.91353 0.81342 0.16434 0.03199 0.20466 0.51498 0.20577 0.51888 0.22498 0.51050 0.23272 0.50879 0.22936 0.51223 0.26128 0.51015 0.24871 0.52171 0.22507 0.52154 0.23521 -2.4524 1.2217 0.7729 2.8468 -54.5905 -44.1685 -45.4100 4.3724 2.8185 -0.2801 -6.5342 3.8878 2.6463 4.3724 2.8185 -0.2801 -16.7656 -0.2928 -1.6752 -2.6218 7.8052 -2.0533 3.0607 -1.4190 -1.5951 -0.5797 -664.2140 -330.5708 -130.8501 17.3200 15.1669 -1.9447 4.3719 -13.2786 1.3868 -150.9551 -121.4931 -72.3946 0.3374 -2.2445 -0.7054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,7,6,4,3,2,5,1/CRV:1.3,2.3,7.3,8.1/rA:16O1CCCC3CC3C3HHHHHHHH/rB:;s2;s3;s1s2s4;s2;s3;s6s7;s2;s3;s4;s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.568388 0.000000 3.406139 1.585589 0.000000 2.569383 2.252506 1.581269 0.000000 1.243986 1.552264 2.169249 1.548299 0.000000 3.329926 1.556537 2.542293 3.414804 2.640585 0.000000 4.169024 2.424608 1.517869 2.618763 3.085455 2.409926 0.000000 4.123843 2.410092 2.396656 3.419933 3.265630 1.526051 1.360874 0.000000 3.048585 1.103871 2.301671 2.962479 2.222252 2.239189 3.336564 3.314169 0.000000 4.274544 2.313456 1.102811 2.271706 3.038173 3.337387 2.204565 3.190689 2.598025 0.000000 3.061429 2.943564 2.274433 1.106434 2.218931 4.319062 3.535324 4.433213 3.329354 2.508931 0.000000 2.990733 3.109945 2.304241 1.103707 2.253191 3.954890 2.791101 3.636929 3.967668 3.040317 1.796288 0.000000 4.206870 2.222107 3.240398 4.326825 3.549172 1.107647 3.120070 2.187262 2.436545 3.776389 5.125138 4.967929 0.000000 3.028959 2.216765 3.364731 3.845466 2.760893 1.106928 3.209485 2.202249 2.866666 4.278475 4.781714 4.253149 1.777330 0.000000 5.034850 3.481811 2.299933 3.178818 3.971453 3.461779 1.095209 2.180976 4.362467 2.709016 3.993217 3.062465 4.115973 4.204371 0.000000 4.962033 3.462816 3.449404 4.403610 4.238612 2.303288 2.180933 1.095580 4.330417 4.190855 5.448244 4.450945 2.727833 2.684547 2.613522 0.000000 3.5985139 2.0255648 1.5627862 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2054 LenP2D= 7916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.37D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -346.084652336350 -346.142803332489 -0.058150996139 -346.209387004827 -0.066583672339 -345.874696257678 0.334690747149 -346.214093762398 -0.339397504720 -346.249746928646 -0.035653166248 -346.249966661702 -0.000219733056 -346.249980882473 -0.000014220771 -346.249982408922 -0.000001526449 -346.250001918940 -0.000019510018 -346.250002003808 -0.000000084868 -346.250002012930 -0.000000009122 -346.250002048469 -0.000000035539 -346.250002053321 -0.000000004852 -346.250002053451 -0.000000000130 -346.250002053476 -0.000000000025 -346.250002053477 -0.000000000001 -346.250002053 17 3.450416761563e+02 -1.518045083093e+03 4.711237513841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11820027. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.64863548e-01 4.80658150e-01 3.04068732e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.068154593 -0.042945929 -0.021870038 -0.004276181 0.003195699 0.004147950 -0.002580037 -0.001447664 0.006645257 0.003448521 0.015196796 -0.007523925 -0.054812938 0.035952099 0.020893050 -0.004051135 -0.012829041 0.001322316 0.006246904 0.009382120 0.008396532 0.000424583 -0.014097317 -0.001510358 0.001687862 -0.001805044 0.003572023 -0.000071703 0.002810464 0.002358070 0.005927276 0.003041882 0.003428424 -0.000625008 0.000643741 -0.005216712 -0.000980620 -0.001789882 0.000197396 0.000419230 -0.001575902 -0.000513151 -0.009127790 0.007741853 -0.006109824 -0.009783556 -0.001473875 -0.008217013 0.068154593 0.016551932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -346.257355865135 -346.257375113137 -0.000019248002 -346.257369361944 0.000005751193 -346.257376152162 -0.000006790219 -346.257376341421 -0.000000189259 -346.257376346499 -0.000000005077 -346.257376346861 -0.000000000362 -346.257376346908 -0.000000000047 -346.257376346912 -0.000000000004 -346.257376347 9 3.445323823685e+02 -1.509327329433e+03 4.670939833933e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11819482. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 -18.766490 -9.991758 -9.918636 -9.915104 -9.909806 -9.908994 -9.908918 -9.906165 -0.960202 -0.800522 -0.710963 -0.654723 -0.594656 -0.548995 -0.484765 -0.473217 -0.452992 -0.412312 -0.395771 -0.390631 -0.354845 -0.343667 -0.339140 -0.319899 -0.309752 -0.301881 -0.287928 -0.220050 -0.202963 -0.071131 -0.027441 0.066444 0.098372 0.098590 0.116065 0.122989 0.127141 0.132349 0.150397 0.159856 0.167964 0.180715 0.199526 0.217204 0.232682 0.246292 0.264168 0.276948 0.291204 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0.16551 0.16096 2.32945 -0.30902 -1.34555 -1.50989 0.59909 -0.00045 -0.31769 0.26588 0.41550 0.00437 0.19340 -0.01045 -0.28882 0.14842 -1.30502 2.82197 1.29945 -0.92887 1.04796 -2.76974 0.67932 0.17571 -0.11349 0.00817 0.01536 -0.00947 -0.00798 -0.00382 -0.01692 0.02311 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13256 0.85912 0.98349 0.84160 1.07028 1.24768 1.04757 0.27712 0.37053 0.33329 1.17440 0.81401 0.73091 0.59981 0.85155 0.84851 0.90651 0.09536 0.05865 0.20199 1.17437 0.81415 0.72905 0.58149 0.85088 0.86702 0.88879 0.03340 0.10341 0.13967 1.17435 0.81412 0.73383 0.64575 0.85021 0.88240 0.92178 0.13253 0.13815 0.24903 1.17479 0.81380 0.79989 0.36671 0.79997 0.88826 0.71851 0.09848 0.08974 0.13106 1.17430 0.81425 0.72920 0.65080 0.86536 0.90008 0.90039 0.13408 0.14426 0.16438 1.17448 0.81416 0.75792 0.49390 0.84072 0.93245 0.80508 0.14943 0.10082 0.17220 1.17452 0.81419 0.76111 0.49388 0.84564 0.90522 0.81262 0.17320 0.02632 0.19803 0.51091 0.21756 0.51597 0.23520 0.50565 0.24631 0.50675 0.23504 0.51065 0.26358 0.50860 0.24754 0.51394 0.24326 0.51368 0.25188 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C H H H H H H H H -0.163235 -0.281690 -0.182219 -0.542142 0.118793 -0.477097 -0.241163 -0.204723 0.271523 0.248830 0.248043 0.258210 0.225769 0.243862 0.242796 0.234445 0.00000 -9.49379607e-01 5.32621607e-01 5.00455424e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4131 1.3538 1.2720 3.0453 -53.9210 -44.3203 -45.9233 4.5991 4.2002 -0.9144 -5.8661 3.7346 2.1316 4.5991 4.2002 -0.9144 -12.2279 -0.1926 3.4743 -2.0283 7.8433 1.9163 1.4841 -0.2693 0.0746 -1.4249 -642.9075 -348.5954 -143.0090 10.1226 32.1829 -6.8540 0.2180 -1.4034 -2.1864 -152.2660 -121.7072 -76.0786 -3.2641 2.3550 -1.5461 0 -346.2573763 8.023E-9 5.335E-5 -4.3613281,2.7765598,1.5847684,3.419352,3.1227716,-0.6798113 C01 [X(C7H8O1)] -0.9493796 0.5326216 0.5004554 @ 0.000137038 -0.000108600 -0.000096778 0.000040478 0.000114142 0.000069317 0.000004573 -0.000079958 -0.000065980 -0.000128008 0.000004117 -0.000022688 -0.000118506 0.000117401 0.000044944 -0.000040706 -0.000048389 -0.000017898 0.000026055 0.000060669 0.000020179 0.000000009 0.000001737 0.000026840 -0.000007446 -0.000040176 -0.000033559 0.000019409 -0.000002131 0.000015785 0.000005839 -0.000035664 0.000019788 0.000004560 0.000018351 0.000026505 0.000028133 -0.000001244 -0.000019658 0.000017283 0.000006848 -0.000014838 0.000005348 -0.000021414 0.000019627 0.000005942 0.000014312 0.000028414 100.07430000000001 AuxInfo=1/0/N:8,7,6,4,3,2,5,1/CRV:1.3,2.3,7.3,8.1/rA:16O1CCCC3CC3C3HHHHHHHH/rB:;s2;s3;s1s2s4;s2;s3;s6s7;s2;s3;s4;s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000297183 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:8,7,6,4,3,2,5,1/CRV:1.3,2.3,7.3,8.1/rA:16O1CCCC3CC3C3HHHHHHHH/rB:;s2;s3;s1s2s4;s2;s3;s6s7;s2;s3;s4;s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20120.inp" -scrdir="/scratch/" chk=000297183-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 000297183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 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 (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| 0.000165 0.000064 0.012362 0.003520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.452824e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 351.4435970558 96 224 96 29 29 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,7,6,4,3,2,5,1/CRV:1.3,2.3,7.3,8.1/rA:16O1CCCC3CC3C3HHHHHHHH/rB:;s2;s3;s1s2s4;s2;s3;s6s7;s2;s3;s4;s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.568388 0.000000 3.406139 1.585589 0.000000 2.569383 2.252505 1.581269 0.000000 1.243985 1.552265 2.169249 1.548299 0.000000 3.329926 1.556537 2.542292 3.414804 2.640585 0.000000 4.169024 2.424608 1.517869 2.618764 3.085455 2.409926 0.000000 4.123843 2.410092 2.396656 3.419932 3.265630 1.526052 1.360873 0.000000 3.048585 1.103871 2.301671 2.962479 2.222253 2.239189 3.336565 3.314170 0.000000 4.274544 2.313457 1.102812 2.271707 3.038173 3.337387 2.204565 3.190689 2.598026 0.000000 3.061429 2.943564 2.274434 1.106434 2.218931 4.319063 3.535324 4.433213 3.329355 2.508932 0.000000 2.990733 3.109945 2.304240 1.103707 2.253191 3.954889 2.791101 3.636928 3.967668 3.040317 1.796289 0.000000 4.206870 2.222107 3.240398 4.326825 3.549172 1.107647 3.120070 2.187263 2.436546 3.776389 5.125139 4.967928 0.000000 3.028960 2.216765 3.364731 3.845466 2.760893 1.106928 3.209485 2.202249 2.866666 4.278475 4.781714 4.253149 1.777330 0.000000 5.034850 3.481812 2.299932 3.178818 3.971453 3.461779 1.095209 2.180975 4.362468 2.709016 3.993217 3.062465 4.115973 4.204371 0.000000 4.962033 3.462816 3.449403 4.403610 4.238612 2.303288 2.180932 1.095580 4.330417 4.190855 5.448245 4.450945 2.727833 2.684546 2.613521 0.000000 C7H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,7,6,4,3,2,5,1/CRV:1.3,2.3,7.3,8.1/rA:16O1CCCC3CC3C3HHHHHHHH/rB:;s2;s3;s1s2s4;s2;s3;s6s7;s2;s3;s4;s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 3.5985146 2.0255647 1.5627863 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= 2080 NPrTT= 10632 LenC2= 2054 LenP2D= 7916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.37D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -346.097937887044 -346.150723007339 -0.052785120295 -346.198466300186 -0.047743292847 -345.894819418106 0.303646882081 -346.230819730835 -0.336000312729 -346.255676069473 -0.024856338638 -346.257285459446 -0.001609389973 -346.257309547192 -0.000024087745 -346.257314961058 -0.000005413866 -346.257315520086 -0.000000559028 -346.257376741813 -0.000061221727 -346.257376822804 -0.000000080991 -346.257376779978 0.000000042826 -346.257376836519 -0.000000056541 -346.257376836990 -0.000000000471 -346.257376837021 -0.000000000031 -346.257376837023 -0.000000000002 -346.257376837022 0.000000000001 -346.257376837 18 3.445323673521e+02 -1.509327329889e+03 4.670939886445e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11819642. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11815679. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.81D-15 1.96D-09 XBig12= 1.25D+02 7.46D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.81D-15 1.96D-09 XBig12= 3.69D+01 1.93D+00. 48 vectors produced by pass 2 Test12= 3.81D-15 1.96D-09 XBig12= 1.13D-01 5.10D-02. 48 vectors produced by pass 3 Test12= 3.81D-15 1.96D-09 XBig12= 3.69D-05 7.16D-04. 27 vectors produced by pass 4 Test12= 3.81D-15 1.96D-09 XBig12= 3.14D-09 8.76D-06. 3 vectors produced by pass 5 Test12= 3.81D-15 1.96D-09 XBig12= 3.42D-13 8.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 222 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.138 2.282 79.154 1.287 0.611 54.721 118.458 0.389 154.357 -3.153 8.519 92.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT307.400S 2018-04-21T17:43:55.000+02:00 -18.76649 -9.99176 -9.91864 -9.91511 -9.90981 -9.90899 -9.90892 -9.90617 -0.96020 -0.80052 -0.71096 -0.65472 -0.59466 -0.54900 -0.48477 -0.47322 -0.45299 -0.41231 -0.39577 -0.39063 -0.35484 -0.34367 -0.33914 -0.31990 -0.30975 -0.30188 -0.28793 -0.22005 -0.20296 -0.07113 -0.02744 0.06645 0.09839 0.09859 0.11606 0.12299 0.12714 0.13235 0.15040 0.15986 0.16796 0.18072 0.19953 0.21720 0.23268 0.24630 0.26417 0.27694 0.29119 0.30941 0.31929 0.33062 0.34082 0.36364 0.36596 0.37975 0.38921 0.39819 0.41750 0.41979 0.43576 0.45040 0.46442 0.50233 0.51746 0.54611 0.55720 0.56651 0.65664 0.66704 0.71558 0.82165 0.84808 0.87009 0.88309 0.96219 0.96462 1.00947 1.03371 1.09571 1.10060 1.14220 1.19308 1.20076 1.23916 1.34851 1.40800 1.66401 22.35767 22.45658 22.56135 22.57252 22.63806 22.67120 22.69557 41.52392 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C H H H H H H H H -0.163241 -0.281680 -0.182164 -0.542108 0.118771 -0.477134 -0.241186 -0.204722 0.271519 0.248821 0.248016 0.258202 0.225765 0.243897 0.242790 0.234456 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.163241 -0.010162 0.066657 -0.035891 0.118771 -0.007472 0.001604 0.029733 0.00000 -9.14633141e-01 5.99973093e-01 4.89173290e-01 7.31375962e+01 2.28233303e+00 7.91538612e+01 1.28708975e+00 6.10671063e-01 5.47212798e+01 -25.1684 -8.9085 -6.2916 -0.0003 0.0003 0.0004 71.6702 203.0337 250.2649 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 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 71.5605 203.0255 250.2610 400.6700 449.4631 518.8018 593.6734 700.7685 726.1343 741.1714 754.4105 840.6928 871.2926 923.4714 931.1392 952.1350 974.9063 1012.4344 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