Gaussian 09 GINC-KIMIK2021 CBGUSER 000243856 EM64L-G09RevD.01 20-Jan-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:10,6,7,9,8,4,5,3,2,1/E:(2,3)/CRV:1.3,4.3/rA:25ONCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s3;s1s5;s5;s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11963.inp" -scrdir="/scratch/" chk=000243856.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 000243856 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 8 23 3 4 5 4 6 7 11 12 8 9 13 14 15 16 17 18 19 20 21 10 22 24 25 1.447 0.9747 1.5054 1.496 1.4904 1.5275 1.5119 1.5099 1.092 1.0886 1.5456 1.5131 1.1262 1.0969 1.0959 1.0996 1.0955 1.0955 1.1064 1.1046 1.1034 1.3303 1.093 1.0807 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 3 4 2 2 4 4 6 2 2 3 3 11 2 2 2 8 8 9 3 3 3 14 14 15 3 3 3 17 17 18 1 1 1 5 5 20 5 5 10 9 9 24 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 23 5 5 6 7 6 7 7 11 12 11 12 12 8 9 13 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 5 20 21 20 21 21 10 22 22 24 25 25 110.0589 120.305 118.235 113.9359 120.7229 119.2124 119.0559 114.0467 114.8111 121.3282 120.837 120.3658 111.0683 107.853 107.8018 113.4301 110.1222 107.4261 110.1731 111.1375 110.9227 111.7429 108.2902 106.8383 107.7237 112.992 111.8028 110.4569 107.0348 106.6937 107.5632 104.186 109.1679 108.4742 112.4964 112.0489 110.2011 122.8306 114.7611 122.4082 123.0638 124.0061 112.9301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 5 5 5 5 3 3 3 4 4 4 6 6 7 7 2 2 2 4 4 4 7 7 7 2 2 2 4 4 4 6 6 6 2 2 2 9 9 9 13 13 13 2 2 8 8 13 13 5 5 22 22 1 1 1 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 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 8 8 8 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 20 21 6 7 11 12 8 9 13 8 9 13 11 12 11 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 20 21 1 20 21 1 20 21 10 22 10 22 10 22 24 25 24 25 178.5098 58.1325 -61.9723 -141.4143 0.0678 136.4243 -1.7371 86.3594 -154.7574 -32.488 157.7066 -83.4102 38.8592 0.5966 147.2136 -147.0471 -0.4301 94.2613 -145.2058 -24.9837 160.9677 -78.4994 41.7227 -49.8487 70.6842 -169.0937 66.6903 -172.4801 -52.7375 -2.6313 118.1983 -122.0591 -151.8669 -31.0373 88.7052 -103.7995 14.3157 139.1346 138.8083 -103.0766 21.7423 18.8119 136.9271 -98.2541 152.9654 -27.1504 -89.6106 90.2736 28.7095 -151.4063 179.6349 -0.2803 -0.2405 179.8443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3968 LenP2D= 14017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.59D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00323 0.00424 0.00615 0.00917 0.00986 0.01614 0.02088 0.02591 0.03012 0.03016 0.03421 0.04185 0.04778 0.05287 0.05530 0.05637 0.05711 0.05812 0.05866 0.05919 0.06165 0.07075 0.11077 0.11369 0.12448 0.13463 0.14350 0.15407 0.15777 0.15922 0.15987 0.16004 0.16004 0.16008 0.16018 0.16053 0.16635 0.17005 0.17840 0.19525 0.20130 0.21977 0.23537 0.24530 0.28969 0.29133 0.30667 0.31013 0.31136 0.31380 0.32340 0.33118 0.33194 0.33490 0.33737 0.34023 0.34143 0.34176 0.34280 0.34439 0.34549 0.34923 0.35623 0.35886 0.37793 0.39612 0.52267 0.59111 RFO step: Lambda=-1.21737719D-07. 1 2 3 0.00173769 0.00000323 0.00000000 0.00000205 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.78559 1.86967 2.88106 2.85759 2.82305 2.88221 2.87992 2.88708 2.07210 2.07859 2.91235 2.87065 2.10473 2.08993 2.09124 2.08469 2.08699 2.09041 2.08621 2.09688 2.09722 2.56146 2.07922 2.07089 2.07411 1.90315 2.11451 2.05973 1.96934 2.11401 2.08761 2.07009 1.99598 2.01166 2.05907 2.11208 2.04221 1.99975 1.89286 1.88821 1.98942 1.91286 1.88046 1.89932 1.92087 1.93697 1.92901 1.89095 1.88595 1.89887 1.96772 1.91011 1.92188 1.87441 1.88543 1.90277 1.88650 1.93853 1.92596 1.89289 1.90527 1.91393 2.17621 2.00718 2.09977 2.12188 2.12388 2.03742 2.98956 0.91503 -1.21135 -2.46716 -0.00636 2.36450 -0.08728 1.68678 -2.52287 -0.40770 2.91675 -1.29290 0.82226 0.04808 2.63707 -2.53944 0.04954 1.51059 -2.67955 -0.57118 2.67524 -1.51490 0.59347 -0.99813 1.09492 -3.07990 0.86095 2.94581 -1.24605 -0.35543 1.72943 -2.46243 -2.97095 -0.88609 1.20523 -1.22495 0.87835 2.96292 3.00033 -1.17955 0.90501 0.93625 3.03956 -1.15907 2.30091 -0.83320 -1.92147 1.22760 0.13085 -3.00326 3.13250 -0.00838 -0.01695 3.12536 0.00011 -0.00001 -0.00007 0.00007 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 0.00004 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00022 -0.00003 -0.00005 -0.00003 0.00008 0.00005 -0.00007 -0.00002 -0.00002 -0.00002 0.00014 -0.00013 0.00006 -0.00005 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00009 -0.00005 0.00004 -0.00002 -0.00005 -0.00007 0.00033 0.00050 0.00018 0.00002 -0.00011 0.00003 -0.00005 0.00007 0.00015 -0.00005 0.00005 -0.00021 0.00006 -0.00007 0.00003 0.00008 0.00027 -0.00031 0.00002 0.00000 0.00000 0.00006 -0.00003 0.00001 -0.00003 -0.00007 0.00009 0.00000 0.00001 0.00005 -0.00009 -0.00022 0.00011 -0.00028 0.00031 0.00004 0.00005 0.00001 0.00004 -0.00006 -0.00013 0.00000 0.00013 -0.00075 -0.00106 -0.00100 0.00006 0.00005 -0.00054 -0.00079 -0.00024 0.00006 0.00015 0.00006 0.00036 0.00046 0.00015 -0.00002 0.00003 -0.00014 -0.00032 -0.00036 -0.00036 -0.00033 -0.00036 -0.00037 -0.00024 -0.00028 -0.00028 -0.00024 -0.00020 -0.00026 -0.00016 -0.00012 -0.00018 -0.00026 -0.00023 -0.00029 -0.00120 -0.00102 -0.00075 -0.00134 -0.00116 -0.00090 -0.00134 -0.00116 -0.00090 0.00201 0.00175 0.00209 0.00183 0.00188 0.00162 -0.00019 -0.00028 0.00009 -0.00001 0.00019 0.00000 -0.00025 0.00026 -0.00008 0.00003 0.00000 -0.00007 -0.00002 0.00002 0.00010 -0.00008 -0.00004 0.00004 -0.00002 0.00003 0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00017 -0.00018 0.00004 -0.00014 -0.00013 0.00000 -0.00003 0.00011 0.00013 -0.00003 0.00000 -0.00013 0.00009 0.00001 0.00003 -0.00007 -0.00003 -0.00014 0.00019 0.00004 0.00002 -0.00002 0.00005 -0.00006 -0.00003 -0.00002 0.00018 -0.00009 0.00001 -0.00004 -0.00004 0.00000 -0.00004 -0.00003 0.00019 -0.00016 0.00004 0.00004 -0.00007 0.00003 0.00001 0.00001 -0.00002 -0.00147 -0.00168 -0.00168 0.00023 0.00005 0.00032 0.00002 0.00027 0.00026 0.00048 0.00024 0.00023 0.00045 0.00019 0.00014 -0.00001 -0.00006 -0.00038 -0.00028 -0.00032 -0.00027 -0.00017 -0.00021 -0.00012 -0.00002 -0.00006 -0.00029 -0.00017 -0.00017 -0.00041 -0.00029 -0.00028 -0.00057 -0.00044 -0.00044 0.00112 0.00119 0.00125 0.00110 0.00116 0.00123 0.00097 0.00103 0.00110 0.00217 0.00172 0.00218 0.00174 0.00212 0.00167 -0.00060 -0.00041 -0.00013 0.00005 0.00040 -0.00003 -0.00030 0.00022 -0.00001 0.00008 -0.00007 -0.00009 -0.00004 0.00000 0.00023 -0.00021 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00004 -0.00011 -0.00005 0.00006 -0.00003 -0.00002 -0.00005 0.00016 0.00033 0.00022 -0.00012 -0.00025 0.00003 -0.00008 0.00018 0.00028 -0.00008 0.00005 -0.00034 0.00015 -0.00006 0.00005 0.00001 0.00024 -0.00044 0.00021 0.00004 0.00002 0.00004 0.00002 -0.00006 -0.00006 -0.00008 0.00027 -0.00008 0.00002 0.00001 -0.00014 -0.00022 0.00007 -0.00032 0.00050 -0.00012 0.00009 0.00005 -0.00002 -0.00002 -0.00012 0.00001 0.00011 -0.00222 -0.00274 -0.00268 0.00029 0.00010 -0.00021 -0.00077 0.00003 0.00032 0.00063 0.00031 0.00059 0.00091 0.00034 0.00012 0.00002 -0.00021 -0.00070 -0.00064 -0.00068 -0.00059 -0.00053 -0.00057 -0.00036 -0.00030 -0.00034 -0.00053 -0.00037 -0.00043 -0.00057 -0.00041 -0.00047 -0.00083 -0.00068 -0.00073 -0.00008 0.00017 0.00050 -0.00024 0.00000 0.00033 -0.00038 -0.00013 0.00020 0.00418 0.00347 0.00427 0.00356 0.00400 0.00329 -0.00079 -0.00070 -0.00004 0.00005 2.78600 1.86964 2.88076 2.85781 2.82304 2.88229 2.87985 2.88699 2.07207 2.07859 2.91259 2.87044 2.10475 2.08992 2.09123 2.08468 2.08696 2.09038 2.08625 2.09677 2.09717 2.56152 2.07919 2.07087 2.07406 1.90331 2.11483 2.05995 1.96923 2.11376 2.08764 2.07001 1.99616 2.01194 2.05899 2.11214 2.04187 1.99990 1.89280 1.88826 1.98942 1.91310 1.88001 1.89954 1.92091 1.93699 1.92904 1.89097 1.88590 1.89881 1.96763 1.91038 1.92179 1.87443 1.88545 1.90263 1.88628 1.93860 1.92564 1.89338 1.90515 1.91402 2.17626 2.00716 2.09974 2.12177 2.12389 2.03753 2.98734 0.91229 -1.21403 -2.46688 -0.00626 2.36429 -0.08805 1.68682 -2.52255 -0.40707 2.91706 -1.29231 0.82317 0.04843 2.63718 -2.53942 0.04933 1.50989 -2.68019 -0.57186 2.67465 -1.51542 0.59290 -0.99849 1.09462 -3.08024 0.86042 2.94543 -1.24648 -0.35600 1.72902 -2.46290 -2.97178 -0.88677 1.20451 -1.22503 0.87852 2.96342 3.00009 -1.17954 0.90535 0.93587 3.03942 -1.15887 2.30509 -0.82973 -1.91720 1.23117 0.13485 -2.99997 3.13171 -0.00908 -0.01699 3.12540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000020 0.009453 0.001738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.224884e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 8 23 3 4 5 4 6 7 11 12 8 9 13 14 15 16 17 18 19 20 21 10 22 24 25 1.4741 0.9894 1.5246 1.5122 1.4939 1.5252 1.524 1.5278 1.0965 1.0999 1.5412 1.5191 1.1138 1.1059 1.1066 1.1032 1.1044 1.1062 1.104 1.1096 1.1098 1.3555 1.1003 1.0959 1.0976 -DE/DX = 0.0001|-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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 3 4 2 2 4 4 6 2 2 3 3 11 2 2 2 8 8 9 3 3 3 14 14 15 3 3 3 17 17 18 1 1 1 5 5 20 5 5 10 9 9 24 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 23 5 5 6 7 6 7 7 11 12 11 12 12 8 9 13 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 5 20 21 20 21 21 10 22 22 24 25 25 109.0423 121.1523 118.0137 112.8351 121.1238 119.6112 118.6075 114.3612 115.2594 117.976 121.0135 117.0101 114.5771 108.4529 108.1863 113.9852 109.5988 107.7424 108.8233 110.0577 110.9802 110.5239 108.3436 108.0573 108.7975 112.7418 109.441 110.1155 107.3955 108.0274 109.0206 108.0885 111.0697 110.3495 108.4543 109.1637 109.6602 124.6878 115.0031 120.3078 121.575 121.6893 116.7357 -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 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 23 23 23 5 5 5 5 3 3 3 4 4 4 6 6 7 7 2 2 2 4 4 4 7 7 7 2 2 2 4 4 4 6 6 6 2 2 2 9 9 9 13 13 13 2 2 8 8 13 13 5 5 22 1 1 1 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 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 8 8 8 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 5 20 21 6 7 11 12 8 9 13 8 9 13 11 12 11 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 20 21 1 20 21 1 20 21 10 22 10 22 10 22 24 25 24 171.2893 52.4273 -69.4051 -141.358 -0.3643 135.4759 -5.0007 96.6455 -144.5497 -23.3597 167.1173 -74.0779 47.1121 2.7551 151.0927 -145.4993 2.8384 86.5504 -153.5268 -32.7264 153.28 -86.7972 34.0032 -57.1885 62.7343 -176.4653 49.3288 168.7823 -71.3936 -20.3646 99.0889 -141.087 -170.2228 -50.7692 69.0549 -70.1845 50.326 169.7626 171.9063 -67.5832 51.8535 53.6433 174.1538 -66.4096 131.8326 -47.7387 -110.0922 70.3365 7.4971 -172.0742 179.4789 -0.4803 -0.9711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,6,7,9,8,4,5,3,2,1/E:(2,3)/CRV:1.3,4.3/rA:25ONCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s3;s1s5;s5;s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.238261 0.000000 3.545433 1.505420 0.000000 4.348391 1.496022 1.527525 0.000000 2.361986 1.490430 2.598471 2.563039 0.000000 4.461339 2.529645 1.511929 2.621748 3.819353 0.000000 3.130650 2.620831 1.509931 2.617927 3.028921 2.535016 0.000000 1.447018 2.454130 3.321220 3.824851 1.545608 4.185108 3.537994 0.000000 3.584166 2.426858 3.809236 3.233637 1.513064 4.951110 4.438091 2.507457 0.000000 4.133323 3.650376 4.904778 4.254400 2.498347 6.167025 5.279502 3.314314 1.330331 0.000000 5.317704 2.191274 2.288223 1.092023 3.415387 2.850919 3.557264 4.633256 3.789617 4.845660 0.000000 4.586545 2.262018 2.280280 1.088621 2.793751 3.554737 2.836822 4.226859 3.309505 4.036936 1.797862 0.000000 2.296792 2.196467 2.787438 2.772198 1.126171 4.207297 2.689362 2.167882 2.175517 2.678186 3.784773 2.623112 0.000000 4.195567 3.080703 2.164528 3.527254 4.129482 1.096892 2.737333 4.094014 5.388119 6.588610 3.886018 4.414166 4.518192 0.000000 5.340981 3.402163 2.161074 3.049128 4.704100 1.095873 2.891096 5.196589 5.816378 6.986091 3.117513 3.840613 4.939079 1.777244 0.000000 4.974836 2.605733 2.174125 2.808746 4.018827 1.099612 3.483434 4.388878 4.893375 6.187181 2.696254 3.870230 4.640736 1.763830 1.773069 0.000000 3.424594 2.997728 2.184525 2.700071 3.104244 3.449865 1.095478 3.891118 4.356188 4.974668 3.707215 2.474439 2.419450 3.801960 3.697015 4.319024 0.000000 3.978861 3.540227 2.169934 3.342069 4.108594 2.636251 1.095461 4.508158 5.513716 6.368861 4.115772 3.577854 3.772027 2.716520 2.623655 3.715483 1.761597 0.000000 2.206929 2.868959 2.161426 3.359849 2.887717 3.038084 1.106400 2.925138 4.391184 5.174103 4.341137 3.619129 2.567346 2.881841 3.609061 3.921203 1.766500 1.776409 0.000000 2.088940 2.475875 3.231522 3.944710 2.217115 3.696395 3.696773 1.104617 3.148037 4.165044 4.600193 4.592929 3.018867 3.459182 4.770713 3.763484 4.312850 4.529682 3.119191 0.000000 2.079218 3.330688 4.372923 4.687686 2.210596 5.233296 4.591867 1.103373 2.552891 3.045605 5.437362 5.004069 2.791493 5.136368 6.263153 5.331232 4.832884 5.579567 3.945725 1.810900 0.000000 4.333589 2.525938 4.012214 3.305672 2.206685 4.913936 4.950455 3.060725 1.093035 2.126770 3.558003 3.596013 3.083997 5.421158 5.784690 4.615677 5.006694 5.968821 5.000509 3.369295 3.109750 0.000000 0.974679 4.035806 4.290165 5.222885 3.239238 4.990817 3.844257 2.002833 4.361990 4.873272 6.153541 5.530078 3.264384 4.530138 5.884107 5.484495 4.243877 4.549846 2.809066 2.348396 2.360919 5.044532 0.000000 5.159670 4.509510 5.830672 5.028360 3.499818 7.037724 6.306891 4.257240 2.122844 1.080713 5.461462 4.790877 3.743898 7.507543 7.847528 6.947000 5.983845 7.390151 6.241848 5.027413 3.844954 2.505809 5.846449 0.000000 3.915701 4.115156 5.162801 4.661178 2.780629 6.529558 5.225386 3.466384 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129 130 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13231 0.85953 0.94246 0.90730 1.32862 1.03554 1.09283 0.52229 0.25687 0.38284 1.15978 0.83030 0.86492 0.86719 0.86045 0.93643 1.12256 0.03268 0.17704 0.34959 1.17434 0.81409 0.75120 0.38972 0.82701 0.86715 0.87753 -0.00761 -0.04348 -0.08232 1.17426 0.81426 0.74509 0.61352 0.87239 0.85867 0.92832 0.17375 0.10775 0.25683 1.17437 0.81400 0.74172 0.59704 0.80078 0.88159 0.91930 -0.02056 0.03442 0.12545 1.17422 0.81425 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0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,6,7,9,8,4,5,3,2,1/E:(2,3)/CRV:1.3,4.3/rA:25ONCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s3;s1s5;s5;s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.955424 0.000000 3.302081 1.524589 0.000000 4.235980 1.512170 1.525198 0.000000 2.441052 1.493895 2.629170 2.576903 0.000000 3.937090 2.539744 1.523990 2.635487 3.841570 0.000000 3.213417 2.658265 1.527775 2.625208 3.087242 2.564653 0.000000 1.474071 2.462591 3.457761 3.869242 1.541152 4.295084 3.783476 0.000000 3.778081 2.440471 3.801635 3.159272 1.519082 4.980153 4.426149 2.500669 0.000000 4.709368 3.600866 4.771198 3.979625 2.547263 6.097273 5.135513 3.513350 1.355467 0.000000 5.107557 2.214516 2.291710 1.096510 3.432109 2.869663 3.566725 4.649466 3.731749 4.569040 0.000000 4.632883 2.248786 2.249418 1.099941 2.753606 3.564412 2.780402 4.225461 3.139593 3.590792 1.848102 0.000000 2.606481 2.196573 2.789653 2.833315 1.113773 4.192479 2.690186 2.159120 2.154041 2.654317 3.854285 2.651167 0.000000 3.488459 3.017066 2.168354 3.515335 4.079139 1.105944 2.804958 4.139541 5.366428 6.531796 3.879945 4.396786 4.424939 0.000000 4.859802 3.456983 2.180570 3.134045 4.749862 1.106637 2.862095 5.317615 5.865967 6.888506 3.237663 3.922946 4.946217 1.793907 0.000000 4.419796 2.619418 2.172188 2.766440 4.054622 1.103171 3.511561 4.495511 4.948676 6.149317 2.635025 3.835342 4.641515 1.787860 1.796770 0.000000 3.513379 2.920749 2.204152 2.735384 2.938355 3.524965 1.104390 3.860190 4.102066 4.540573 3.776502 2.454560 2.206956 3.856587 3.822265 4.358069 0.000000 4.189879 3.558950 2.163969 3.196781 4.161957 2.749042 1.106195 4.866807 5.442623 6.105775 3.961538 3.316724 3.745341 3.038727 2.599242 3.784088 1.781522 0.000000 2.488590 3.029897 2.170935 3.461965 3.202884 2.899091 1.103974 3.433306 4.684971 5.452752 4.408158 3.708578 2.829351 2.702905 3.343908 3.863105 1.786914 1.799564 0.000000 2.140138 2.608823 3.759298 4.107093 2.165424 4.291926 4.424797 1.109620 2.788618 3.982277 4.670426 4.669716 3.071748 4.110554 5.384220 4.239192 4.670149 5.454763 4.119079 0.000000 2.131270 3.418657 4.448945 4.723159 2.174792 5.384210 4.593838 1.109799 2.669443 3.341692 5.528484 4.898193 2.524601 5.216949 6.385090 5.594750 4.470269 5.690199 4.199194 1.814259 0.000000 4.260946 2.666371 4.163063 3.442923 2.220613 5.093728 5.075173 2.895402 1.100276 2.133809 3.728537 3.665895 3.111269 5.498144 6.026190 4.823404 4.924622 6.057803 5.336160 2.743084 3.158234 0.000000 0.989389 3.769855 4.126781 5.120770 3.302554 4.512369 4.070420 2.025697 4.509209 5.457578 5.922957 5.588554 3.552958 3.873376 5.444098 4.925788 4.450355 4.967709 3.228534 2.363750 2.457112 4.866898 0.000000 5.703222 4.469101 5.706775 4.758512 3.545344 6.974190 6.175543 4.412864 2.143312 1.095869 5.171360 4.365447 3.746923 7.457470 7.761614 6.909179 5.580747 7.119414 6.530349 4.721134 4.157476 2.484632 6.392791 0.000000 4.743336 3.984327 4.897104 4.239004 2.814268 6.339004 4.932636 3.787470 2.145924 1.097571 4.987655 3.643521 2.461030 6.741489 7.049557 6.570175 4.155725 5.860031 5.233419 4.499983 3.527035 3.120123 5.539393 1.867566 0.000000 1.7052348 0.9745698 0.7559548 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3973 LenP2D= 14004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.58D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -442.892371637342 -442.967469971958 -0.075098334616 -443.118681454156 -0.151211482198 -443.124967605883 -0.006286151727 -443.127934762588 -0.002967156704 -443.128072016819 -0.000137254231 -443.128083043600 -0.000011026781 -443.128083891612 -0.000000848012 -443.128340544748 -0.000256653136 -443.128340716400 -0.000000171652 -443.128340711251 0.000000005149 -443.128340746069 -0.000000034818 -443.128340747283 -0.000000001214 -443.128340747406 -0.000000000123 -443.128340747430 -0.000000000024 -443.128340747441 -0.000000000011 -443.128340747 16 4.413245049483e+02 -2.150411704732e+03 7.069888524591e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11841499e-01 -4.70918086e-01 -3.10577605e-02 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 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003092364 -0.005399246 -0.020383018 -0.007781722 -0.000466726 0.003190867 0.005961728 0.006620320 0.000392495 0.008629081 0.003493345 0.007541327 0.002526772 -0.000261924 0.006736977 0.001825969 0.000456441 0.007479165 -0.007341898 -0.007052440 -0.008853539 -0.002251205 -0.000634176 -0.002232246 0.019558001 -0.006951344 0.002328651 -0.019610021 0.013463479 -0.005058064 0.003336526 -0.000309891 0.004068671 -0.005670168 -0.001293089 -0.009039642 -0.002577779 -0.002555629 0.008557594 -0.000829553 -0.006436908 -0.001596378 0.006054373 0.000436880 -0.003494041 -0.001635954 0.002722777 0.002212621 -0.002365490 0.004356263 -0.003507025 0.007083717 -0.000205147 0.000016554 0.000687307 0.000213305 -0.000146976 0.001460170 0.006321606 0.006361657 -0.001797157 0.004029126 0.004632579 -0.000370099 0.001407146 0.003883396 -0.004088995 -0.013344856 -0.000195379 -0.004837795 0.006787791 0.008997271 0.000941829 -0.005397105 -0.011893516 0.020383018 0.006494266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -443.139427666853 -443.139464749433 -0.000037082580 -443.139464422095 0.000000327338 -443.139465098403 -0.000000676308 -443.139465119278 -0.000000020876 -443.139465129966 -0.000000010688 -443.139465130361 -0.000000000395 -443.139465130390 -0.000000000029 -443.139465130397 -0.000000000008 -443.139465130 9 4.408826171781e+02 -2.143750972778e+03 7.039653608263e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.757288 -13.983333 -9.939490 -9.928008 -9.927813 -9.905668 -9.904955 -9.895521 -9.873874 -9.871589 -0.922609 -0.862928 -0.731801 -0.669555 -0.650884 -0.610786 -0.580295 -0.537566 -0.497672 -0.476988 -0.450690 -0.428201 -0.409803 -0.394332 -0.380402 -0.378093 -0.363491 -0.344712 -0.338697 -0.329791 -0.319219 -0.306163 -0.294379 -0.278736 -0.258187 -0.249456 -0.229672 -0.216000 -0.172197 -0.029880 0.039932 0.077936 0.095728 0.096933 0.106662 0.116841 0.119735 0.128887 0.135593 0.137272 0.148700 0.154107 0.161726 0.170748 0.174736 0.179441 0.191839 0.197699 0.210734 0.216721 0.228523 0.236924 0.245046 0.252501 0.271445 0.275167 0.283807 0.293655 0.302929 0.320284 0.332129 0.343305 0.364547 0.372303 0.382974 0.401662 0.411624 0.421700 0.422503 0.443295 0.456437 0.471308 0.482234 0.500381 0.539344 0.545761 0.564057 0.589565 0.613338 0.638526 0.697102 0.744657 0.791022 0.807356 0.836383 0.860401 0.872109 0.905455 0.930242 0.960716 0.968996 0.977436 1.004080 1.059872 1.066160 1.083425 1.104702 1.127403 1.142906 1.162522 1.180892 1.205765 1.215373 1.233928 1.277519 1.330436 1.337116 1.394170 1.526644 1.681722 22.388237 22.478046 22.544110 22.621573 22.645155 22.661410 22.673610 22.693555 31.548025 41.486441 29.119096 22.047840 15.959332 15.957700 15.959462 15.956552 15.956168 15.956840 15.956038 15.956147 2.533292 1.717959 1.515753 1.544739 1.521666 1.346696 1.637324 1.473190 1.243161 1.335076 1.569997 1.250112 1.070114 1.182522 1.140115 1.090116 1.210588 1.293650 1.258752 1.027915 1.088124 1.218730 1.243166 1.950781 1.504171 1.581753 1.197223 2.172132 1.697316 1.396777 1.410251 1.545815 1.162596 1.566257 1.272624 1.242468 1.278664 1.139823 1.214847 1.540530 1.166871 1.306866 1.264577 1.227147 1.187565 1.175708 0.929107 1.285984 1.246924 1.200376 1.097586 1.171415 1.337063 1.530564 1.322728 1.525945 1.524494 1.362936 1.460512 1.619292 1.554927 1.525368 1.608347 2.020133 1.711495 2.505235 2.094563 2.483042 2.176615 1.664838 2.188851 2.250871 1.701527 2.140833 1.916433 1.677385 1.874740 2.585353 2.298200 2.194948 2.585707 2.206773 2.461398 2.555455 2.712541 2.822791 3.108728 2.937273 3.018250 3.030377 2.944763 2.938195 2.771641 2.689991 2.625531 2.736833 2.630220 2.642088 2.599321 2.700638 2.757124 2.661965 2.682752 2.667233 2.680736 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1.40054 -1.57300 1.62966 -0.66036 0.01413 -0.89408 -0.16904 -0.14273 -0.07535 0.19608 -0.59709 0.34156 -0.29687 -0.45669 -0.24195 0.06512 -0.48857 -0.34699 0.31083 -1.10135 0.54362 -0.04951 -0.19911 -0.90323 0.11107 -1.22474 1.16913 1.90806 -0.21825 0.56617 0.14844 -0.74267 -0.24471 -2.49567 0.18541 0.05699 -0.05622 -0.00195 -0.03956 0.01399 -0.05241 0.02614 0.03754 0.08460 -0.02056 0.00454 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13235 0.85951 0.94328 0.92008 1.24754 0.96959 1.21842 0.48440 0.21147 0.47329 1.15981 0.83031 0.86452 0.87576 0.85436 0.93918 1.10999 0.02474 0.17886 0.34019 1.17440 0.81408 0.75245 0.40845 0.81357 0.86908 0.86466 0.01056 -0.02826 -0.07898 1.17430 0.81424 0.74518 0.61811 0.87182 0.84678 0.92520 0.17866 0.10126 0.24889 1.17437 0.81401 0.74052 0.59523 0.80039 0.88386 0.91723 0.00968 0.04838 0.14035 1.17425 0.81428 0.72825 0.70353 0.88986 0.91189 0.91244 0.18110 0.21168 0.21809 1.17422 0.81428 0.72473 0.71383 0.92258 0.93635 0.86110 0.20649 0.24582 0.14810 1.17445 0.81416 0.74707 0.61356 0.88900 0.79746 0.88594 0.18612 0.07500 0.17372 1.17450 0.81410 0.76203 0.44830 0.80571 0.83513 0.92764 0.11610 0.09154 0.08652 1.17446 0.81427 0.75558 0.59449 0.82636 0.85319 0.92824 0.22662 0.21992 0.20423 0.51537 0.26279 0.51269 0.26821 0.51298 0.29005 0.50909 0.27133 0.50937 0.29111 0.50976 0.26040 0.51266 0.28779 0.50910 0.28110 0.50461 0.23179 0.51245 0.28323 0.51434 0.28444 0.51314 0.24065 0.49006 0.16428 0.51272 0.27046 0.51272 0.26693 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C H H H H H H H H H H H H H H H -0.459925 -0.177719 0.399976 -0.524450 -0.124018 -0.745345 -0.747498 -0.356475 -0.061568 -0.597363 0.221838 0.219104 0.196969 0.219572 0.199519 0.229848 0.199547 0.209793 0.263605 0.204326 0.201217 0.246213 0.345662 0.216824 0.220348 0.00000 -3.89637598e-01 -2.12995986e-01 -3.97037933e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9904 -0.5414 -0.1009 1.1332 -59.4069 -56.2371 -62.8320 1.7719 -1.5479 -2.3653 0.0851 3.2549 -3.3400 1.7719 -1.5479 -2.3653 -19.8198 -27.9057 11.9884 -21.9487 0.6947 3.9536 -10.3278 5.9815 9.2814 3.3879 -1266.7910 -601.9938 -313.5317 104.9227 54.0609 136.1152 -41.4383 54.6759 -40.9323 -298.4023 -254.0358 -171.5531 -6.2140 13.0018 31.5954 0 -443.1394651 6.342E-9 3.354E-5 0.0632568,2.4199356,-2.4831924,1.3173859,-1.1508483,-1.7585424 C01 [X(C8H15N1O1)] -0.3896376 -0.212996 -0.0397038 @ 0.000024089 -0.000080856 -0.000073122 -0.000004320 -0.000116757 -0.000012507 -0.000025490 0.000000173 -0.000014659 0.000066690 0.000108044 0.000022216 -0.000039423 0.000095888 -0.000006278 -0.000015217 0.000017278 -0.000005144 -0.000010839 0.000047947 0.000034070 -0.000036972 0.000038973 0.000112043 0.000047726 -0.000021875 0.000001809 -0.000028208 -0.000007952 -0.000014204 0.000003148 -0.000000973 -0.000009858 -0.000005175 -0.000016023 -0.000011561 0.000017356 -0.000020971 0.000006317 -0.000002321 -0.000001238 0.000009751 0.000000357 0.000006726 0.000008593 0.000002161 -0.000001736 0.000004370 0.000002781 0.000000658 0.000002520 -0.000015953 -0.000015901 -0.000010976 0.000004359 -0.000022562 0.000002801 -0.000020752 -0.000025022 -0.000025566 0.000005658 0.000005979 -0.000020076 0.000015382 0.000005187 -0.000011203 0.000027562 0.000007080 0.000006138 -0.000013874 -0.000007456 0.000000530 0.000001276 0.000005387 0.000003998 126.0917 AuxInfo=1/0/N:10,6,7,9,8,4,5,3,2,1/E:(2,3)/CRV:1.3,4.3/rA:25ONCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s3;s1s5;s5;s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000243856 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:10,6,7,9,8,4,5,3,2,1/E:(2,3)/CRV:1.3,4.3/rA:25ONCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s3;s1s5;s5;s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17593.inp" -scrdir="/scratch/" chk=000243856-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 000243856 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000308 0.000065 0.024796 0.008310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.324825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 555.7635592906 130 300 130 39 39 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,6,7,9,8,4,5,3,2,1/E:(2,3)/CRV:1.3,4.3/rA:25ONCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s3;s1s5;s5;s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.955424 0.000000 3.302081 1.524589 0.000000 4.235980 1.512170 1.525198 0.000000 2.441051 1.493894 2.629170 2.576903 0.000000 3.937089 2.539743 1.523990 2.635486 3.841569 0.000000 3.213418 2.658265 1.527774 2.625208 3.087242 2.564652 0.000000 1.474071 2.462591 3.457762 3.869243 1.541151 4.295084 3.783476 0.000000 3.778081 2.440471 3.801635 3.159272 1.519083 4.980152 4.426149 2.500668 0.000000 4.709367 3.600865 4.771198 3.979625 2.547263 6.097272 5.135513 3.513349 1.355467 0.000000 5.107556 2.214516 2.291710 1.096510 3.432109 2.869662 3.566725 4.649466 3.731750 4.569041 0.000000 4.632884 2.248786 2.249419 1.099941 2.753606 3.564412 2.780403 4.225462 3.139593 3.590792 1.848102 0.000000 2.606481 2.196573 2.789653 2.833315 1.113773 4.192478 2.690187 2.159120 2.154041 2.654317 3.854285 2.651167 0.000000 3.488459 3.017066 2.168354 3.515335 4.079138 1.105944 2.804958 4.139541 5.366428 6.531795 3.879944 4.396786 4.424939 0.000000 4.859801 3.456983 2.180570 3.134045 4.749862 1.106637 2.862094 5.317615 5.865967 6.888505 3.237662 3.922946 4.946217 1.793907 0.000000 4.419796 2.619418 2.172188 2.766440 4.054622 1.103171 3.511561 4.495511 4.948676 6.149317 2.635024 3.835342 4.641515 1.787860 1.796770 0.000000 3.513379 2.920749 2.204152 2.735384 2.938355 3.524964 1.104390 3.860191 4.102066 4.540574 3.776502 2.454561 2.206957 3.856587 3.822265 4.358069 0.000000 4.189879 3.558950 2.163968 3.196781 4.161957 2.749042 1.106194 4.866808 5.442623 6.105774 3.961538 3.316724 3.745342 3.038728 2.599243 3.784088 1.781521 0.000000 2.488591 3.029897 2.170935 3.461965 3.202883 2.899091 1.103974 3.433306 4.684971 5.452751 4.408158 3.708578 2.829351 2.702905 3.343908 3.863105 1.786913 1.799564 0.000000 2.140138 2.608823 3.759297 4.107093 2.165423 4.291925 4.424797 1.109619 2.788618 3.982277 4.670426 4.669716 3.071747 4.110554 5.384220 4.239191 4.670149 5.454762 4.119078 0.000000 2.131269 3.418658 4.448945 4.723160 2.174793 5.384210 4.593838 1.109799 2.669443 3.341692 5.528485 4.898194 2.524601 5.216949 6.385090 5.594750 4.470269 5.690199 4.199194 1.814259 0.000000 4.260946 2.666371 4.163063 3.442924 2.220613 5.093728 5.075173 2.895401 1.100277 2.133809 3.728537 3.665896 3.111269 5.498144 6.026190 4.823404 4.924622 6.057804 5.336160 2.743084 3.158235 0.000000 0.989389 3.769856 4.126781 5.120770 3.302554 4.512369 4.070421 2.025698 4.509208 5.457578 5.922957 5.588555 3.552959 3.873376 5.444098 4.925787 4.450356 4.967709 3.228535 2.363750 2.457112 4.866898 0.000000 5.703221 4.469101 5.706776 4.758513 3.545344 6.974189 6.175543 4.412863 2.143312 1.095869 5.171361 4.365447 3.746923 7.457469 7.761614 6.909178 5.580748 7.119414 6.530349 4.721134 4.157476 2.484632 6.392790 0.000000 4.743336 3.984327 4.897104 4.239004 2.814268 6.339003 4.932636 3.787469 2.145924 1.097570 4.987654 3.643520 2.461030 6.741489 7.049556 6.570175 4.155726 5.860030 5.233419 4.499982 3.527035 3.120123 5.539393 1.867566 0.000000 C8H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,6,7,9,8,4,5,3,2,1/E:(2,3)/CRV:1.3,4.3/rA:25ONCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s3;s1s5;s5;s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7052351 0.9745699 0.7559549 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= 4095 NPrTT= 20355 LenC2= 3973 LenP2D= 14004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.58D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -442.914603985191 -442.982050551894 -0.067446566703 -443.128342511572 -0.146291959679 -443.136115156520 -0.007772644948 -443.139532305017 -0.003417148497 -443.139571572333 -0.000039267317 -443.139585730690 -0.000014158357 -443.139586927791 -0.000001197100 -443.139448844222 0.000138083568 -443.139448990724 -0.000000146502 -443.139448990869 -0.000000000144 -443.139449042974 -0.000000052105 -443.139449043944 -0.000000000971 -443.139449044105 -0.000000000160 -443.139449044120 -0.000000000016 -443.139449044120 0.000000000000 -443.139449044 16 4.408827759551e+02 -2.143751319849e+03 7.039655355594e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388156. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.55D-15 1.28D-09 XBig12= 1.19D+02 6.07D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.55D-15 1.28D-09 XBig12= 1.59D+01 1.08D+00. 75 vectors produced by pass 2 Test12= 4.55D-15 1.28D-09 XBig12= 4.48D-02 3.52D-02. 75 vectors produced by pass 3 Test12= 4.55D-15 1.28D-09 XBig12= 8.55D-06 6.01D-04. 31 vectors produced by pass 4 Test12= 4.55D-15 1.28D-09 XBig12= 4.68D-10 2.66D-06. 3 vectors produced by pass 5 Test12= 4.55D-15 1.28D-09 XBig12= 1.68D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 334 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.338 8.636 91.992 -4.081 -2.340 82.526 172.341 18.697 145.322 -11.138 -7.805 143.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT820.900S 2018-01-20T06:24:58.000+01:00 -18.75729 -13.98332 -9.93949 -9.92800 -9.92781 -9.90567 -9.90495 -9.89551 -9.87387 -9.87159 -0.92261 -0.86293 -0.73180 -0.66955 -0.65088 -0.61078 -0.58029 -0.53756 -0.49767 -0.47699 -0.45069 -0.42820 -0.40980 -0.39433 -0.38040 -0.37809 -0.36349 -0.34471 -0.33870 -0.32979 -0.31922 -0.30616 -0.29438 -0.27873 -0.25819 -0.24945 -0.22967 -0.21600 -0.17220 -0.02987 0.03993 0.07794 0.09573 0.09694 0.10667 0.11684 0.11974 0.12889 0.13559 0.13728 0.14870 0.15411 0.16173 0.17076 0.17474 0.17944 0.19184 0.19771 0.21074 0.21672 0.22854 0.23693 0.24505 0.25252 0.27146 0.27516 0.28383 0.29364 0.30295 0.32029 0.33214 0.34332 0.36452 0.37232 0.38298 0.40167 0.41163 0.42171 0.42251 0.44332 0.45646 0.47131 0.48223 0.50042 0.53937 0.54573 0.56405 0.58957 0.61334 0.63855 0.69710 0.74467 0.79102 0.80736 0.83637 0.86040 0.87211 0.90545 0.93024 0.96071 0.96900 0.97744 1.00408 1.05988 1.06616 1.08344 1.10470 1.12739 1.14291 1.16254 1.18089 1.20577 1.21537 1.23393 1.27751 1.33045 1.33712 1.39417 1.52661 1.68172 22.38824 22.47805 22.54412 22.62158 22.64516 22.66141 22.67361 22.69356 31.54803 41.48644 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C H H H H H H H H H H H H H H H -0.459898 -0.177766 0.400066 -0.524409 -0.123946 -0.745375 -0.747483 -0.356639 -0.061581 -0.597313 0.221833 0.219078 0.196949 0.219583 0.199526 0.229863 0.199524 0.209766 0.263597 0.204391 0.201232 0.246215 0.345658 0.216802 0.220326 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 -0.114240 -0.177766 0.400066 -0.083498 0.073003 -0.096403 -0.074596 0.048985 0.184634 -0.160184 0.00000 -2.85033077e-01 3.40257530e-01 4.13678027e-02 1.15338483e+02 8.63553629e+00 9.19918673e+01 -4.08148589e+00 -2.34022155e+00 8.25264953e+01 -17.3544 -7.2265 -0.0009 -0.0007 -0.0006 8.3426 57.9820 61.5546 90.6896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.9223 61.4945 90.6721 136.3159 156.5517 179.5056 200.4284 214.0528 233.4401 277.7974 306.9961 351.0372 381.2815 411.8149 427.0505 480.3770 501.9450 640.1228 681.1628 730.5510 828.4499 896.5586 925.8341 943.9920 946.4760 952.5877 969.2655 997.2787 1006.3351 1011.8742 1037.3496 1062.5276 1098.3416 1115.5714 1138.0257 1149.3559 1219.0040 1223.1963 1262.7992 1274.4409 1281.2203 1321.6714 1344.7358 1382.9960 1390.6259 1404.0101 1426.4077 1454.4312 1459.6717 1467.1608 1469.2066 1478.5534 1486.5280 1656.9074 2930.7663 2955.6752 2974.6058 2982.6154 3019.3322 3044.2059 3065.0446 3072.4079 3083.8616 3089.6797 3092.7893 3099.9711 3147.2238 3194.1200 3574.7856 3.0186 2.8172 3.7722 2.6743 1.4985 1.7037 1.1831 1.1092 2.0063 2.5796 2.4388 2.2324 2.3776 3.2227 2.7122 2.7265 2.8453 1.9932 3.7009 3.0570 3.3006 1.2733 1.8298 1.4505 1.5749 1.4036 5.1912 1.3113 1.3852 1.4204 1.5164 1.7781 1.4127 1.7966 2.2155 2.4821 1.4011 1.1484 1.3790 1.2899 2.4617 1.2472 3.2461 1.3306 1.2141 1.3839 1.1984 1.0562 1.0742 1.0801 1.1334 1.1027 1.0481 4.7687 1.0814 1.0547 1.0359 1.0363 1.1082 1.0547 1.0988 1.0982 1.0607 1.0995 1.0990 1.0926 1.1155 1.1141 1.0665 0.0060 0.0063 0.0183 0.0293 0.0216 0.0323 0.0280 0.0299 0.0644 0.1173 0.1354 0.1621 0.2037 0.3220 0.2914 0.3707 0.4224 0.4812 1.0117 0.9613 1.3347 0.6030 0.9241 0.7615 0.8313 0.7504 2.8734 0.7684 0.8265 0.8568 0.9614 1.1828 1.0041 1.3174 1.6905 1.9318 1.2267 1.0123 1.2956 1.2344 2.3808 1.2836 3.4585 1.4995 1.3833 1.6073 1.4366 1.3164 1.3485 1.3698 1.4415 1.4203 1.3646 7.7133 5.4724 5.4284 5.4005 5.4317 5.9521 5.7589 6.0821 6.1079 5.9432 6.1841 6.1938 6.1865 6.5098 6.6970 8.0300 0.2237 0.5556 1.5082 2.3351 0.9386 6.9680 33.7681 112.1723 7.0801 1.1994 0.3609 0.2725 1.2653 6.1761 2.7019 3.9640 15.2382 21.0128 1.8262 9.6897 5.0835 1.2073 19.4022 7.7501 28.0591 60.7433 52.9912 0.8600 12.0440 21.1479 2.2447 11.6833 7.3285 12.4685 1.6766 47.3305 16.0205 4.6383 12.4839 0.0279 4.3017 12.6928 45.2551 33.6110 14.6087 0.3047 10.0897 3.3190 10.0423 9.2719 2.3970 2.6013 18.4542 8.8829 29.5973 68.7684 35.2415 33.0448 53.4680 34.2805 23.6351 42.1369 12.4405 16.5983 29.9016 8.7664 29.1645 28.4601 3.5695 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.06 -0.08 -0.02 0.06 -0.03 -0.05 -0.03 0.02 -0.09 0.02 -0.06 -0.01 0.09 -0.03 0.00 -0.04 0.08 -0.09 -0.08 0.04 0.02 0.07 -0.06 -0.02 0.08 0.02 0.20 -0.22 0.11 -0.09 0.04 -0.08 -0.14 0.00 -0.10 0.02 0.11 -0.03 0.06 -0.05 0.13 -0.04 -0.10 0.10 0.03 0.01 0.05 -0.10 -0.11 0.01 -0.09 -0.08 0.05 -0.10 -0.07 0.08 0.02 0.05 -0.06 0.03 0.10 -0.07 -0.20 0.29 0.00 0.06 0.05 -0.09 0.19 -0.25 0.16 0.39 -0.45 0.13 -0.04 0.03 0.14 -0.02 -0.03 0.02 0.00 0.00 -0.01 -0.05 0.01 0.15 -0.01 0.02 -0.01 -0.03 -0.16 -0.08 0.08 0.14 -0.07 0.03 0.03 0.02 -0.01 0.06 -0.07 0.05 -0.13 -0.11 -0.09 -0.08 0.23 -0.05 0.13 0.20 -0.05 0.00 0.00 0.02 -0.17 -0.23 -0.03 -0.15 -0.06 -0.08 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