Gaussian 09 GINC-KIMIK2027 CBGUSER 000292248 EM64L-G09RevD.01 10-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 126.0917 0 1 AuxInfo=1/0/N:9,10,7,5,6,3,4,8,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:21O1NC3C3C3C3CC3CCHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s3;s4;s5;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14375.inp" -scrdir="/scratch/" chk=000292248.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 000292248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 9 9 9 10 10 10 8 3 4 7 5 9 6 10 8 11 8 12 13 14 15 16 17 18 19 20 21 1.2202 1.4169 1.4169 1.482 1.3583 1.4958 1.3583 1.4958 1.4667 1.0877 1.4667 1.0877 1.104 1.104 1.1041 1.0995 1.0995 1.1029 1.0995 1.1029 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 3 3 8 4 4 8 2 2 2 13 13 14 1 1 5 3 3 3 16 16 17 4 4 4 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 7 7 5 9 9 6 10 10 8 11 11 8 12 12 13 14 15 14 15 15 5 6 6 16 17 18 17 18 18 19 20 21 20 21 21 119.7052 120.1244 120.1282 120.2966 117.9976 121.7054 120.2965 117.9983 121.7049 122.8279 121.81 115.362 122.8281 121.8097 115.3621 111.4081 111.4104 110.8071 106.0757 108.4815 108.4794 123.0252 123.0255 113.9481 112.3148 112.0852 111.0968 108.38 106.2774 106.3381 112.3173 111.0971 112.0815 106.2775 108.38 106.3388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 2 2 2 6 6 6 3 3 11 11 4 4 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 5 9 5 9 6 10 6 10 13 14 15 13 14 15 8 11 8 11 16 17 18 16 17 18 8 12 8 12 19 20 21 19 20 21 1 6 1 6 1 5 1 5 -3.1394 176.6419 179.2209 -0.9978 3.1395 -176.6399 -179.2209 0.9998 -32.0976 -150.3401 88.7817 150.2727 32.0302 -88.848 0.6477 -179.5075 -179.1253 0.7195 61.8981 -60.403 -179.2146 -118.3239 119.3751 0.5635 -0.648 179.507 179.123 -0.722 -61.8564 179.2541 60.4438 118.3675 -0.5219 -119.3322 -178.6969 1.7034 1.4491 -178.1506 178.697 -1.7033 -1.4487 178.151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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= 3403 NPrTT= 17263 LenC2= 3303 LenP2D= 11911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.37D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00607 0.00707 0.00821 0.01125 0.01248 0.01509 0.01688 0.01837 0.01958 0.02213 0.02342 0.04224 0.06959 0.06996 0.07102 0.07310 0.07426 0.07433 0.14368 0.15293 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16066 0.16235 0.22381 0.23482 0.24791 0.24906 0.24999 0.25000 0.25697 0.31957 0.32704 0.32822 0.33223 0.33247 0.33279 0.33366 0.33423 0.33715 0.33732 0.33734 0.33907 0.34617 0.35084 0.35194 0.35549 0.41109 0.42191 0.50208 0.54548 0.77158 RFO step: Lambda=-2.79162629D-07. 1 2 0.00110652 0.00000059 0.00000067 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.42616 2.66788 2.66786 2.79538 2.61361 2.86344 2.61361 2.86344 2.77165 2.06722 2.77164 2.06722 2.07699 2.07698 2.09238 2.09227 2.09002 2.07992 2.09227 2.07992 2.09002 2.08860 2.09573 2.09577 2.10046 2.06716 2.11556 2.10045 2.06719 2.11554 2.14951 2.08182 2.05185 2.14953 2.08182 2.05184 1.92495 1.92495 1.94665 1.87797 1.89379 1.89378 2.15285 2.15285 1.97746 1.95950 1.96365 1.90120 1.88019 1.87511 1.88060 1.95951 1.90119 1.96364 1.87511 1.88020 1.88059 -0.02626 3.11859 -3.08370 0.06115 0.02627 -3.11855 3.08371 -0.06111 -0.57750 -2.64942 1.52814 2.64859 0.57667 -1.52895 0.00695 -3.13672 -3.13800 0.00151 1.14448 -0.98005 -3.06410 -1.99382 2.16484 0.08079 -0.00696 3.13676 3.13794 -0.00152 -1.14438 3.06419 0.98017 1.99396 -0.08066 -2.16468 -3.13686 0.01136 0.00677 -3.12819 3.13687 -0.01135 -0.00681 3.12815 -0.00015 0.00006 0.00006 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 0.00012 0.00003 0.00012 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00008 -0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00008 0.00000 -0.00003 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00017 0.00005 0.00005 -0.00014 -0.00001 0.00005 -0.00001 0.00005 0.00024 0.00009 0.00024 0.00009 -0.00002 -0.00002 0.00003 0.00003 0.00007 0.00002 0.00003 0.00002 0.00007 -0.00005 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00012 -0.00002 -0.00010 0.00012 -0.00002 -0.00010 -0.00002 -0.00002 0.00006 0.00008 -0.00005 -0.00005 0.00012 0.00012 -0.00025 0.00025 -0.00016 -0.00012 -0.00007 -0.00001 0.00011 0.00026 -0.00012 -0.00016 -0.00001 -0.00007 0.00011 0.00001 0.00003 0.00046 0.00049 -0.00001 -0.00003 -0.00046 -0.00049 -0.00020 -0.00028 -0.00024 0.00026 0.00018 0.00022 -0.00004 0.00023 -0.00007 0.00020 -0.00044 -0.00042 -0.00038 -0.00041 -0.00039 -0.00035 0.00004 -0.00023 0.00007 -0.00020 0.00045 0.00039 0.00043 0.00042 0.00036 0.00040 0.00035 0.00007 0.00009 -0.00020 -0.00035 -0.00007 -0.00009 0.00020 -0.00020 0.00013 0.00013 0.00004 -0.00011 -0.00024 -0.00011 -0.00024 0.00013 -0.00002 0.00013 -0.00002 0.00002 0.00002 -0.00010 0.00003 -0.00003 0.00008 0.00003 0.00008 -0.00003 0.00016 -0.00003 -0.00002 -0.00009 -0.00010 0.00019 -0.00009 -0.00010 0.00018 -0.00007 0.00041 -0.00034 -0.00007 0.00041 -0.00034 -0.00006 -0.00005 -0.00006 -0.00009 0.00014 0.00014 -0.00007 -0.00007 0.00014 0.00029 -0.00007 0.00012 0.00011 -0.00032 -0.00016 0.00029 0.00012 -0.00007 -0.00032 0.00011 -0.00016 -0.00076 -0.00037 -0.00230 -0.00192 0.00075 0.00037 0.00230 0.00192 0.00079 0.00098 0.00088 -0.00077 -0.00059 -0.00069 0.00009 0.00017 -0.00030 -0.00023 0.00124 0.00093 0.00110 0.00163 0.00132 0.00149 -0.00009 -0.00016 0.00030 0.00023 -0.00127 -0.00113 -0.00096 -0.00165 -0.00151 -0.00134 0.00059 0.00052 0.00052 0.00045 -0.00060 -0.00052 -0.00052 -0.00045 -0.00037 0.00018 0.00019 -0.00010 -0.00012 -0.00019 -0.00012 -0.00019 0.00038 0.00007 0.00038 0.00007 0.00000 0.00000 -0.00008 0.00005 0.00004 0.00011 0.00005 0.00011 0.00004 0.00010 -0.00002 0.00000 -0.00006 -0.00011 0.00017 -0.00006 -0.00010 0.00016 0.00005 0.00039 -0.00044 0.00005 0.00039 -0.00044 -0.00008 -0.00007 0.00000 -0.00001 0.00008 0.00008 0.00006 0.00006 -0.00011 0.00054 -0.00023 -0.00001 0.00004 -0.00033 -0.00005 0.00055 -0.00001 -0.00023 -0.00033 0.00004 -0.00005 -0.00075 -0.00033 -0.00184 -0.00143 0.00075 0.00034 0.00184 0.00143 0.00059 0.00069 0.00064 -0.00051 -0.00041 -0.00047 0.00005 0.00040 -0.00038 -0.00003 0.00080 0.00051 0.00072 0.00122 0.00093 0.00114 -0.00004 -0.00039 0.00038 0.00003 -0.00082 -0.00074 -0.00053 -0.00124 -0.00115 -0.00094 0.00094 0.00059 0.00060 0.00025 -0.00095 -0.00059 -0.00061 -0.00025 2.42578 2.66805 2.66805 2.79528 2.61349 2.86325 2.61349 2.86325 2.77202 2.06729 2.77202 2.06729 2.07699 2.07698 2.09230 2.09232 2.09007 2.08003 2.09232 2.08003 2.09007 2.08871 2.09571 2.09577 2.10040 2.06705 2.11572 2.10039 2.06709 2.11569 2.14956 2.08221 2.05141 2.14958 2.08221 2.05140 1.92487 1.92487 1.94665 1.87796 1.89387 1.89386 2.15291 2.15291 1.97735 1.96004 1.96342 1.90120 1.88023 1.87478 1.88055 1.96006 1.90119 1.96342 1.87477 1.88024 1.88054 -0.02701 3.11826 -3.08555 0.05973 0.02702 -3.11821 3.08555 -0.05968 -0.57691 -2.64872 1.52878 2.64808 0.57626 -1.52942 0.00700 -3.13632 -3.13838 0.00148 1.14528 -0.97954 -3.06338 -1.99260 2.16577 0.08193 -0.00701 3.13637 3.13832 -0.00149 -1.14521 3.06345 0.97964 1.99272 -0.08181 -2.16562 -3.13592 0.01195 0.00738 -3.12794 3.13592 -0.01195 -0.00742 3.12789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000034 0.004619 0.001107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.506578e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 9 9 9 10 10 10 8 3 4 7 5 9 6 10 8 11 8 12 13 14 15 16 17 18 19 20 21 1.2839 1.4118 1.4118 1.4792 1.3831 1.5153 1.3831 1.5153 1.4667 1.0939 1.4667 1.0939 1.0991 1.0991 1.1072 1.1072 1.106 1.1006 1.1072 1.1006 1.106 -DE/DX = -0.0002|-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 = 0.0001|-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|-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 3 3 4 2 2 5 2 2 6 3 3 8 4 4 8 2 2 2 13 13 14 1 1 5 3 3 3 16 16 17 4 4 4 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 7 7 5 9 9 6 10 10 8 11 11 8 12 12 13 14 15 14 15 15 5 6 6 16 17 18 17 18 18 19 20 21 20 21 21 119.6682 120.0766 120.0789 120.3475 118.4397 121.2125 120.347 118.4414 121.2113 123.158 119.2796 117.5622 123.1587 119.2793 117.5619 110.2917 110.2913 111.5346 107.5996 108.5063 108.5055 123.3495 123.3493 113.3 112.2709 112.5086 108.931 107.727 107.4358 107.7504 112.2717 108.9304 112.5085 107.4358 107.7276 107.7498 -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 = -0.0001|-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 = 0.0001|-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 = 0.0|-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 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 2 2 2 6 6 6 3 3 11 11 4 4 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 5 9 5 9 6 10 6 10 13 14 15 13 14 15 8 11 8 11 16 17 18 16 17 18 8 12 8 12 19 20 21 19 20 21 1 6 1 6 1 5 1 -1.5048 178.6823 -176.6832 3.5038 1.5053 -178.6795 176.6836 -3.5012 -33.0884 -151.8005 87.5562 151.7531 33.041 -87.6023 0.398 -179.7209 -179.7943 0.0867 65.5738 -56.1527 -175.5597 -114.2375 124.036 4.629 -0.399 179.7229 179.791 -0.0871 -65.5683 175.5652 56.1595 114.2452 -4.6213 -124.027 -179.729 0.651 0.388 -179.232 179.7295 -0.6504 -0.3904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,7,5,6,3,4,8,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:21O1NC3C3C3C3CC3CCHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s3;s4;s5;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.088157 0.000000 3.592974 1.416925 0.000000 3.592978 1.416920 2.450528 0.000000 2.364452 2.407143 1.358262 2.805643 0.000000 2.364454 2.407139 2.805639 1.358264 2.459366 0.000000 5.570040 1.481990 2.512316 2.512360 3.758186 3.758215 0.000000 1.220185 2.868217 2.481106 2.481108 1.466661 1.466660 4.350184 0.000000 4.857871 2.496994 1.495803 3.803129 2.493557 4.299800 2.863241 3.862033 0.000000 4.857866 2.496998 3.803134 1.495802 4.299802 2.493550 2.863337 3.862028 4.989287 0.000000 2.597992 3.408209 2.141333 3.892354 1.087665 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13241 0.85929 0.96749 0.83506 1.07075 1.33585 1.01040 0.20888 0.45782 0.37041 1.15916 0.83113 0.82003 0.72953 0.95081 0.97358 1.15941 0.09358 0.07176 0.41333 1.17441 0.81403 0.76867 0.26236 0.93765 0.82786 0.79626 -0.03778 -0.13886 0.20590 1.17441 0.81403 0.76867 0.26236 0.93780 0.82771 0.79626 -0.03777 -0.13880 0.20583 1.17432 0.81398 0.74727 0.55552 0.91405 0.93396 0.80033 0.05817 0.22565 0.26425 1.17432 0.81398 0.74727 0.55551 0.91401 0.93398 0.80035 0.05796 0.22586 0.26426 1.17422 0.81437 0.73239 0.71896 0.76442 0.97385 0.95757 0.07970 0.18353 0.23249 1.17446 0.81399 0.78768 0.25251 0.88301 0.92797 0.73582 0.06225 -0.01350 0.16921 1.17415 0.81430 0.72316 0.72694 0.93062 0.89196 0.92813 0.22731 0.18688 0.20806 1.17415 0.81430 0.72316 0.72694 0.93053 0.89206 0.92812 0.22718 0.18706 0.20806 0.51371 0.23135 0.51371 0.23135 0.51124 0.24488 0.51124 0.24487 0.51132 0.24507 0.51087 0.25791 0.51037 0.25182 0.50843 0.23390 0.51088 0.25793 0.50843 0.23389 0.51037 0.25180 -7.9178 0.0056 -0.1093 7.9185 -69.9290 -50.3486 -61.3938 0.0123 -0.4975 0.0156 -9.3719 10.2085 -0.8367 0.0123 -0.4975 0.0156 -58.1189 -0.0542 -0.4348 5.1702 0.0274 -0.0070 2.9365 -0.0164 0.1716 0.0025 -1205.9586 -807.6628 -83.2022 0.2088 -8.2681 0.0945 -0.4330 0.5548 -0.5568 -302.8885 -178.8379 -163.8200 -0.1726 -3.5575 -0.0021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,7,5,6,3,4,8,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:21O1NC3C3C3C3CC3CCHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s3;s4;s5;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.182435 0.000000 3.681444 1.411780 0.000000 3.681448 1.411772 2.441169 0.000000 2.422783 2.424673 1.383062 2.809731 0.000000 2.422780 2.424660 2.809717 1.383063 2.450337 0.000000 5.660268 1.479250 2.504898 2.504919 3.774527 3.774536 0.000000 1.283866 2.898590 2.506602 2.506609 1.466692 1.466691 4.376462 0.000000 4.948822 2.515295 1.515269 3.816998 2.526056 4.324401 2.876325 3.897876 0.000000 4.948803 2.515308 3.817012 1.515268 4.324414 2.526039 2.876403 3.897868 5.027710 0.000000 2.680638 3.412301 2.142295 3.903615 1.093924 3.447522 4.645648 2.198329 2.724823 5.418140 0.000000 2.680628 3.412287 3.903601 2.142292 3.447519 1.093923 4.645664 2.198323 5.418127 2.724791 4.362145 0.000000 6.146734 2.126940 2.653151 3.371727 4.016152 4.524934 1.099096 4.884380 2.472779 3.877042 4.712772 5.472325 0.000000 6.146723 2.126929 3.371852 2.652965 4.525031 4.016021 1.099090 4.884370 3.877228 2.472443 5.472466 4.712586 1.773844 0.000000 6.117498 2.148621 3.028319 3.028677 4.257146 4.257399 1.107239 4.859848 3.253020 3.253726 5.081109 5.081482 1.790681 1.790667 0.000000 5.598116 2.887297 2.189411 4.217863 3.236506 4.849801 2.952021 4.535166 1.107180 5.290916 3.444514 5.923583 2.208773 3.784705 3.545561 0.000000 5.663582 2.826561 2.191435 4.164695 3.293500 4.841128 2.777823 4.577159 1.105993 5.201420 3.539199 5.910818 2.395970 3.853969 2.783033 1.787390 0.000000 4.897804 3.417246 2.142339 4.581129 2.594500 4.815611 3.959511 4.060378 1.100647 5.914573 2.326953 5.891927 3.561495 4.959716 4.276449 1.779763 1.782383 0.000000 5.598177 2.887290 4.217885 2.189418 4.849856 3.236547 2.952022 4.535222 5.290891 1.107179 5.923637 3.444565 3.784254 2.208575 3.546147 5.324056 5.527067 6.239300 0.000000 4.897742 3.417248 4.581122 2.142329 4.815593 2.594458 3.959592 4.060335 5.914562 1.100647 5.891909 2.326885 4.959521 3.561163 4.277204 6.239285 6.139013 6.716912 1.779762 0.000000 5.663501 2.826625 4.164737 2.191432 4.841127 3.293438 2.778021 4.577106 5.201479 1.105993 5.910822 3.539089 3.854056 2.395516 2.783968 5.527204 5.137897 6.139045 1.787397 1.782376 0.000000 1.7437713 1.2692287 0.7451279 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= 120 120 120 120 120 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 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= 3403 NPrTT= 17263 LenC2= 3297 LenP2D= 11883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.43D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.553034378242 -439.944769783813 0.608264594429 -440.542269106455 -0.597499322642 -440.804071262807 -0.261802156352 -440.809439284857 -0.005368022051 -440.833133638580 -0.023694353722 -440.833522193041 -0.000388554462 -440.833631313506 -0.000109120464 -440.833643638531 -0.000012325025 -440.833645173760 -0.000001535230 -440.833751540264 -0.000106366504 -440.833751788023 -0.000000247759 -440.833751684491 0.000000103533 -440.833751832134 -0.000000147643 -440.833751841358 -0.000000009224 -440.833751841715 -0.000000000358 -440.833751841784 -0.000000000069 -440.833751841790 -0.000000000006 -440.833751842 18 4.390546397452e+02 -2.066584046721e+03 6.666676620784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29211682. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11509055e+00 2.21417712e-03 -4.30017927e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.087964513 -0.000063051 0.001512851 -0.002067326 -0.000006699 0.002193088 -0.015551202 -0.006419144 0.000819609 -0.015543638 0.006436988 0.000845842 0.016957648 -0.003939421 -0.000353865 0.016961564 0.003916498 -0.000339890 -0.001412194 -0.000000136 0.001342303 -0.073842400 0.000052285 -0.000775489 -0.001889490 0.011060390 -0.000055320 -0.001902384 -0.011057478 -0.000085253 -0.000879296 0.005475511 -0.000292604 -0.000886367 -0.005472972 -0.000308153 0.003174950 -0.000939113 -0.002179803 0.003181736 0.000947808 -0.002177851 -0.002198169 0.000005447 -0.001271667 -0.003795834 0.000846499 0.002963793 -0.004642368 -0.000601068 -0.002528228 0.002401388 -0.003083525 0.000125881 -0.003794315 -0.000851229 0.002960497 0.002405757 0.003079815 0.000132346 -0.004642574 0.000612595 -0.002528088 0.087964513 0.015361497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -440.841561673343 -440.841611727966 -0.000050054623 -440.841607014093 0.000004713874 -440.841612431610 -0.000005417517 -440.841612459555 -0.000000027946 -440.841612528373 -0.000000068818 -440.841612529976 -0.000000001603 -440.841612530064 -0.000000000088 -440.841612530061 0.000000000003 -440.841612530 9 4.386440174959e+02 -2.057267150057e+03 6.622252967674e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29211376. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 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 -18.695270 -14.068774 -9.964479 -9.964469 -9.955795 -9.948147 -9.916619 -9.916614 -9.894213 -9.894207 -0.911278 -0.885783 -0.744875 -0.733793 -0.675649 -0.648170 -0.628649 -0.570525 -0.522429 -0.477911 -0.463270 -0.442050 -0.404834 -0.393585 -0.386271 -0.386211 -0.382834 -0.379253 -0.364082 -0.355891 -0.337251 -0.318732 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13253 0.85920 0.97145 0.86551 1.02377 1.33136 1.01165 0.23451 0.47529 0.38836 1.15916 0.83112 0.82251 0.72253 0.95665 0.97830 1.15021 0.08991 0.06973 0.40920 1.17444 0.81406 0.76749 0.28819 0.92772 0.82401 0.79258 -0.03484 -0.12259 0.20866 1.17444 0.81406 0.76749 0.28818 0.92786 0.82387 0.79257 -0.03484 -0.12255 0.20861 1.17436 0.81401 0.74776 0.56431 0.90128 0.93402 0.79281 0.04700 0.20821 0.26561 1.17436 0.81401 0.74776 0.56430 0.90125 0.93404 0.79282 0.04679 0.20840 0.26563 1.17422 0.81436 0.73308 0.72467 0.76294 0.97777 0.95869 0.07746 0.19228 0.23408 1.17453 0.81403 0.78484 0.27991 0.86614 0.91627 0.72702 0.04743 -0.01333 0.18505 1.17418 0.81432 0.72251 0.73232 0.92845 0.88396 0.92465 0.22644 0.18463 0.21162 1.17418 0.81432 0.72251 0.73233 0.92836 0.88406 0.92464 0.22631 0.18478 0.21164 0.51119 0.24252 0.51119 0.24252 0.51338 0.23319 0.51338 0.23316 0.50967 0.24529 0.50720 0.25772 0.50845 0.25475 0.50928 0.23551 0.50720 0.25772 0.50928 0.23550 0.50845 0.25475 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 N C C C C C C C C H H H H H H H H H H H -0.293623 -0.189330 0.360287 0.360296 -0.449369 -0.449361 -0.649547 0.218117 -0.803078 -0.803123 0.246290 0.246287 0.253437 0.253463 0.245039 0.235082 0.236801 0.255218 0.235080 0.255224 0.236810 0.00000 -3.33339315e+00 2.34586319e-03 -1.52992422e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4726 0.0060 -0.0389 8.4727 -71.5283 -50.0803 -61.7354 0.0127 0.0165 0.0161 -10.4137 11.0344 -0.6207 0.0127 0.0165 0.0161 -67.8830 -0.0550 0.4370 4.4281 0.0332 0.3245 2.1274 -0.0160 0.8133 0.0034 -1256.8503 -816.1412 -83.4021 0.2205 -1.2674 0.1002 -0.4310 0.5022 -0.5653 -307.8035 -184.7380 -165.2460 -0.1737 -4.0051 0.0009 0 -440.8416125 9.65E-9 7.26E-5 -7.7423187,8.203797,-0.4614783,0.0094788,0.0122383,0.0120007 C01 [X(C8H11N1O1)] -3.3333932 0.0023459 -0.0152992 @ -0.000151078 0.000000330 0.000025787 -0.000078737 0.000002280 -0.000032039 0.000049069 0.000113640 -0.000081300 0.000050376 -0.000114846 -0.000082087 -0.000181020 0.000071536 0.000031413 -0.000181249 -0.000071889 0.000031416 -0.000005882 0.000000137 0.000016411 0.000350573 -0.000000100 -0.000042992 -0.000004898 -0.000126814 0.000032122 -0.000003621 0.000125669 0.000032250 0.000058917 0.000002788 0.000001309 0.000059076 -0.000002731 0.000001448 0.000015706 0.000003297 0.000009456 0.000015299 -0.000002125 0.000010504 0.000014272 -0.000000482 0.000019442 -0.000007703 0.000060592 0.000019970 -0.000012719 -0.000016844 -0.000012713 0.000016526 0.000028546 0.000005635 -0.000007195 -0.000060880 0.000020193 0.000016705 -0.000028614 0.000005874 -0.000012418 0.000016512 -0.000012098 126.0917 AuxInfo=1/0/N:9,10,7,5,6,3,4,8,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:21O1NC3C3C3C3CC3CCHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s3;s4;s5;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000292248 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:9,10,7,5,6,3,4,8,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:21O1NC3C3C3C3CC3CCHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s3;s4;s5;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29393.inp" -scrdir="/scratch/" chk=000292248-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 000292248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000351 0.000072 0.014422 0.004557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.217212e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 515.5562222617 122 284 122 37 37 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 0 126.0917 AuxInfo=1/0/N:9,10,7,5,6,3,4,8,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:21O1NC3C3C3C3CC3CCHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s3;s4;s5;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.182435 0.000000 3.681444 1.411781 0.000000 3.681447 1.411772 2.441170 0.000000 2.422782 2.424673 1.383062 2.809731 0.000000 2.422779 2.424660 2.809717 1.383063 2.450337 0.000000 5.660268 1.479249 2.504898 2.504919 3.774527 3.774536 0.000000 1.283866 2.898590 2.506602 2.506609 1.466692 1.466690 4.376462 0.000000 4.948822 2.515295 1.515269 3.816998 2.526056 4.324401 2.876325 3.897876 0.000000 4.948802 2.515308 3.817013 1.515268 4.324414 2.526040 2.876404 3.897868 5.027710 0.000000 2.680639 3.412302 2.142295 3.903615 1.093924 3.447521 4.645648 2.198330 2.724823 5.418141 0.000000 2.680628 3.412288 3.903601 2.142291 3.447519 1.093924 4.645665 2.198323 5.418127 2.724791 4.362145 0.000000 6.146734 2.126939 2.653151 3.371727 4.016152 4.524933 1.099095 4.884380 2.472779 3.877042 4.712772 5.472324 0.000000 6.146723 2.126929 3.371853 2.652965 4.525031 4.016021 1.099089 4.884370 3.877228 2.472443 5.472465 4.712586 1.773843 0.000000 6.117497 2.148621 3.028319 3.028677 4.257146 4.257400 1.107239 4.859848 3.253020 3.253726 5.081109 5.081482 1.790681 1.790667 0.000000 5.598116 2.887297 2.189410 4.217863 3.236506 4.849801 2.952021 4.535165 1.107179 5.290916 3.444514 5.923583 2.208773 3.784704 3.545561 0.000000 5.663582 2.826561 2.191435 4.164695 3.293500 4.841128 2.777823 4.577159 1.105992 5.201420 3.539199 5.910818 2.395970 3.853968 2.783033 1.787389 0.000000 4.897804 3.417246 2.142339 4.581129 2.594501 4.815610 3.959510 4.060378 1.100647 5.914573 2.326953 5.891927 3.561494 4.959715 4.276448 1.779763 1.782382 0.000000 5.598176 2.887289 4.217885 2.189418 4.849856 3.236547 2.952022 4.535221 5.290890 1.107179 5.923636 3.444565 3.784253 2.208575 3.546147 5.324056 5.527067 6.239299 0.000000 4.897742 3.417248 4.581123 2.142329 4.815594 2.594459 3.959592 4.060335 5.914562 1.100647 5.891909 2.326886 4.959521 3.561164 4.277204 6.239285 6.139013 6.716912 1.779762 0.000000 5.663501 2.826625 4.164737 2.191432 4.841128 3.293438 2.778021 4.577106 5.201479 1.105993 5.910822 3.539089 3.854056 2.395517 2.783969 5.527204 5.137897 6.139045 1.787397 1.782376 0.000000 C8H11NO 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 0 126.0917 AuxInfo=1/0/N:9,10,7,5,6,3,4,8,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:21O1NC3C3C3C3CC3CCHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s3;s4;s5;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7437713 1.2692287 0.7451279 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= 3403 NPrTT= 17263 LenC2= 3297 LenP2D= 11883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.43D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.559973354930 -440.520155779797 0.039817575133 -440.544808220712 -0.024652440915 -440.491589807194 0.053218413518 -440.829501453150 -0.337911645956 -440.836526908293 -0.007025455143 -440.840949592562 -0.004422684269 -440.841268049669 -0.000318457107 -440.841505813835 -0.000237764165 -440.841515370944 -0.000009557109 -440.841516256023 -0.000000885079 -440.841612720362 -0.000096464339 -440.841612954874 -0.000000234512 -440.841612757916 0.000000196958 -440.841612979133 -0.000000221218 -440.841612985663 -0.000000006530 -440.841612986028 -0.000000000365 -440.841612986077 -0.000000000049 -440.841612986067 0.000000000010 -440.841612986 19 4.386440157419e+02 -2.057267139587e+03 6.622252885974e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29211580. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29210163. 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= 7503 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= 4.77D-15 1.52D-09 XBig12= 4.25D+02 1.76D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.77D-15 1.52D-09 XBig12= 2.31D+02 2.92D+00. 63 vectors produced by pass 2 Test12= 4.77D-15 1.52D-09 XBig12= 1.33D+00 1.96D-01. 63 vectors produced by pass 3 Test12= 4.77D-15 1.52D-09 XBig12= 1.00D-03 5.38D-03. 35 vectors produced by pass 4 Test12= 4.77D-15 1.52D-09 XBig12= 6.65D-08 4.10D-05. 5 vectors produced by pass 5 Test12= 4.77D-15 1.52D-09 XBig12= 1.33D-11 5.19D-07. 1 vectors produced by pass 6 Test12= 4.77D-15 1.52D-09 XBig12= 1.15D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 293 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.445 0.000 104.028 -0.506 0.000 53.973 321.531 -0.002 163.581 0.317 0.000 85.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT614.300S 2018-04-10T05:49:39.000+02:00 -18.69527 -14.06877 -9.96448 -9.96447 -9.95580 -9.94815 -9.91662 -9.91661 -9.89421 -9.89421 -0.91128 -0.88578 -0.74488 -0.73379 -0.67565 -0.64817 -0.62865 -0.57052 -0.52243 -0.47791 -0.46327 -0.44205 -0.40483 -0.39358 -0.38627 -0.38621 -0.38283 -0.37925 -0.36408 -0.35589 -0.33725 -0.31873 -0.30426 -0.29290 -0.23276 -0.17940 -0.15829 -0.04520 -0.03746 0.05076 0.05966 0.08013 0.09105 0.09617 0.10660 0.11669 0.11973 0.13113 0.14205 0.14986 0.15252 0.16206 0.17412 0.19158 0.19850 0.21487 0.21680 0.22645 0.25015 0.25731 0.26148 0.26797 0.29596 0.29704 0.30869 0.32877 0.33847 0.35310 0.36413 0.37905 0.38094 0.40138 0.40205 0.41051 0.42517 0.44636 0.45902 0.46101 0.47885 0.49971 0.50710 0.56993 0.59378 0.65616 0.66550 0.70241 0.71666 0.79867 0.80567 0.82091 0.84278 0.87844 0.89495 0.92399 0.95261 0.96634 1.00711 1.05052 1.07207 1.07847 1.08062 1.09859 1.09921 1.10211 1.12752 1.17713 1.27045 1.29848 1.32189 1.34666 1.43644 1.72476 22.33019 22.49836 22.53135 22.53793 22.61102 22.62225 22.68090 22.74151 31.48392 41.60617 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 N C C C C C C C C H H H H H H H H H H H -0.293623 -0.189330 0.360288 0.360294 -0.449369 -0.449361 -0.649546 0.218117 -0.803081 -0.803124 0.246290 0.246288 0.253437 0.253463 0.245039 0.235082 0.236802 0.255219 0.235081 0.255225 0.236810 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.293623 -0.189330 0.360288 0.360294 -0.203079 -0.203074 0.102393 0.218117 -0.075978 -0.076008 0.00000 -3.33341727e+00 8.17955124e-05 7.32434391e-03 1.32445106e+02 4.15954912e-04 1.04027631e+02 -5.05956671e-01 7.46815324e-05 5.39732060e+01 -5.4568 -0.0003 0.0005 0.0009 9.2125 12.3496 72.2508 81.4961 161.0050 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 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