Gaussian 09 GINC-KIMIK2080 CBGUSER 000291717 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 188.0965999999999 0 1 AuxInfo=1/0/N:13,11,10,9,8,7,12,14,5,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.1,12.1/rA:24OOO1O1NN2C3C3C3CCC3CC3HHHHHHHHHH/rB:;;;;s1;s1s5;s6;s7s8;s2;s8;s3s5;s10;s2s4s12;s9;s5;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30945.inp" -scrdir="/scratch/" chk=000291717.chk nprocshared=4 mem=3GB #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 000291717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 7 8 8 9 10 10 10 11 11 11 12 13 13 13 6 7 10 14 12 14 7 12 16 8 9 9 11 15 13 17 18 19 20 21 14 22 23 24 1.3943 1.4126 1.4711 1.3657 1.203 1.1975 1.3994 1.4084 1.0306 1.3435 1.3727 1.4521 1.4765 1.0744 1.511 1.1044 1.1064 1.102 1.102 1.1027 1.5511 1.0985 1.0976 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 7 7 12 1 1 1 5 6 6 9 7 7 8 2 2 2 13 13 17 8 8 8 19 19 20 3 3 5 10 10 10 22 22 23 2 2 4 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 7 14 12 16 16 8 5 9 9 9 11 11 8 15 15 13 17 18 17 18 18 19 20 21 20 21 21 5 14 14 22 23 24 23 24 24 4 12 12 106.8879 118.4314 122.2364 117.0411 120.4342 108.6366 113.7199 110.045 136.2307 109.8429 124.0308 126.1262 104.5875 128.5217 126.8906 109.9103 108.1267 100.2314 113.0504 113.6636 110.9786 111.1043 111.1018 112.3434 107.3662 107.3431 107.3394 124.7347 123.1781 112.064 111.2683 112.0737 111.5961 107.3468 106.9941 107.2905 125.2816 107.5201 127.1979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 14 14 14 10 10 12 12 16 16 7 7 16 16 1 1 1 1 5 5 6 6 11 11 6 6 6 9 9 9 2 2 2 17 17 17 18 18 18 3 3 5 5 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 6 7 7 10 10 10 14 14 7 7 7 7 12 12 12 12 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 8 5 9 13 17 18 4 12 1 9 1 9 3 14 3 14 9 11 8 15 8 15 7 15 7 15 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 4 2 4 -0.0393 -179.2869 0.0737 -75.7744 48.057 164.2816 1.016 -178.784 -177.5272 3.3412 -3.6738 177.1945 1.467 -176.8256 -172.1826 9.5248 -0.007 -179.995 -0.0753 179.7797 179.0784 -1.0666 0.0512 -179.8069 -179.961 0.1808 120.3454 -120.1907 0.0741 -59.6407 59.8232 -179.912 -172.6447 -52.4393 67.9229 66.4427 -173.3519 -52.9897 -61.2385 58.9669 179.3291 139.2469 -40.5481 -42.4295 137.7755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4807 LenP2D= 16118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.93D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00616 0.00695 0.01033 0.01102 0.01360 0.01372 0.01652 0.01701 0.01943 0.02108 0.02148 0.02360 0.04148 0.05128 0.05520 0.05638 0.05676 0.05901 0.07485 0.07488 0.11696 0.13771 0.14302 0.15893 0.15934 0.16000 0.16002 0.16006 0.16036 0.16056 0.18917 0.21928 0.22198 0.23209 0.24465 0.24811 0.25005 0.25022 0.25896 0.26960 0.29492 0.30914 0.31400 0.32984 0.33209 0.33385 0.33464 0.33473 0.33559 0.33860 0.33939 0.34971 0.35413 0.36719 0.37528 0.39775 0.42586 0.42937 0.44709 0.45912 0.51358 0.52957 0.55831 0.89129 1.04544 RFO step: Lambda=-3.18318314D-07. 1 2 3 0.00202665 0.00000269 0.00000000 0.00000350 0.00000304 0.00000304 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.80539 2.64054 2.84054 2.64532 2.37557 2.34801 2.62488 2.63566 1.94046 2.56575 2.61961 2.72394 2.84080 2.04997 2.89039 2.08603 2.08076 2.08726 2.08736 2.08231 2.91505 2.08927 2.08505 2.08365 1.87541 2.03925 2.16563 2.06975 2.04781 1.81956 2.00154 1.93141 2.35023 1.97233 2.07690 2.23395 1.82607 2.21491 2.24221 1.93029 1.88171 1.80437 1.95033 1.96409 1.92610 1.93293 1.93285 1.92660 1.87970 1.89532 1.89515 2.17545 2.13097 1.97677 1.90772 1.93951 1.93840 1.88715 1.88552 1.90403 2.18079 1.92798 2.17439 0.00063 3.13959 -0.00122 -1.48875 0.64832 2.68817 -0.02098 3.12787 3.13786 -0.00476 -0.00497 3.13560 -0.00195 3.14083 3.14086 0.00046 0.00015 -3.14145 0.00127 -3.14129 -3.13933 0.00130 -0.00087 -3.14148 3.14073 0.00013 2.10248 -2.09654 0.00284 -1.03913 1.04504 -3.13877 -3.06255 -0.98112 1.14190 1.12419 -3.07756 -0.95454 -1.05431 1.02713 -3.13304 3.13208 -0.00229 -0.01067 3.13814 0.00018 -0.00005 0.00002 0.00004 -0.00010 -0.00003 0.00002 0.00005 0.00000 -0.00003 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00013 0.00000 0.00000 0.00000 -0.00005 0.00010 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00002 0.00007 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00011 -0.00004 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00005 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00025 -0.00009 -0.00013 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00004 0.00004 0.00005 -0.00005 0.00002 0.00004 0.00004 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00023 0.00000 0.00004 0.00005 -0.00009 -0.00028 0.00004 0.00007 -0.00009 -0.00005 0.00001 0.00012 -0.00014 0.00008 -0.00008 0.00000 -0.00006 0.00001 0.00005 -0.00014 -0.00004 -0.00002 0.00005 0.00013 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00005 -0.00004 0.00014 -0.00005 0.00001 0.00003 0.00004 0.00000 -0.00002 -0.00008 0.00010 -0.00002 -0.00012 -0.00006 0.00032 -0.00033 -0.00038 -0.00040 -0.00021 0.00041 0.00042 -0.00007 0.00120 0.00070 0.00079 0.00088 0.00002 0.00012 -0.00012 -0.00005 -0.00037 0.00008 0.00011 0.00056 0.00030 -0.00016 0.00023 -0.00023 -0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00005 -0.00012 -0.00010 -0.00011 -0.00002 0.00000 0.00000 -0.00016 -0.00014 -0.00014 0.00075 0.00137 0.00067 0.00128 0.00070 -0.00022 0.00009 0.00000 -0.00019 -0.00007 0.00010 0.00004 0.00004 -0.00011 -0.00002 0.00002 0.00005 -0.00005 0.00005 -0.00003 0.00005 -0.00002 -0.00001 -0.00002 0.00026 -0.00003 -0.00002 -0.00005 -0.00007 0.00043 -0.00003 -0.00008 0.00011 -0.00015 0.00007 0.00008 -0.00015 0.00009 0.00013 -0.00022 0.00004 0.00009 -0.00013 0.00024 0.00008 0.00028 -0.00013 -0.00024 -0.00017 -0.00016 0.00003 0.00016 0.00001 -0.00001 -0.00003 0.00007 0.00003 -0.00010 0.00009 -0.00003 -0.00008 -0.00002 0.00004 0.00000 -0.00001 0.00014 -0.00012 0.00007 0.00058 0.00079 -0.00047 -0.00044 -0.00047 0.00010 -0.00027 0.00386 0.00358 0.00152 0.00124 -0.00143 -0.00118 0.00088 0.00113 -0.00089 -0.00035 -0.00127 -0.00069 -0.00101 -0.00043 0.00137 0.00078 0.00077 0.00018 -0.00005 -0.00013 -0.00004 0.00058 0.00050 0.00059 -0.00003 -0.00001 -0.00008 -0.00020 -0.00018 -0.00025 0.00032 0.00034 0.00027 -0.00091 -0.00128 -0.00115 -0.00153 0.00096 -0.00031 -0.00005 0.00001 -0.00017 -0.00006 0.00007 0.00001 0.00000 -0.00007 0.00004 -0.00003 0.00007 -0.00001 0.00009 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00049 -0.00003 0.00002 0.00000 -0.00015 0.00015 0.00000 -0.00001 0.00001 -0.00020 0.00008 0.00021 -0.00029 0.00016 0.00006 -0.00022 -0.00002 0.00010 -0.00008 0.00010 0.00004 0.00026 -0.00008 -0.00011 -0.00017 -0.00017 0.00003 0.00013 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00002 -0.00005 0.00002 0.00004 -0.00002 -0.00009 0.00023 -0.00014 -0.00005 0.00052 0.00111 -0.00081 -0.00082 -0.00087 -0.00011 0.00014 0.00428 0.00352 0.00271 0.00195 -0.00065 -0.00030 0.00091 0.00125 -0.00100 -0.00040 -0.00165 -0.00061 -0.00090 0.00013 0.00167 0.00062 0.00100 -0.00005 -0.00007 -0.00015 -0.00006 0.00063 0.00055 0.00065 -0.00015 -0.00011 -0.00019 -0.00021 -0.00018 -0.00026 0.00017 0.00020 0.00012 -0.00016 0.00009 -0.00049 -0.00025 2.80635 2.64023 2.84049 2.64533 2.37540 2.34795 2.62495 2.63567 1.94046 2.56568 2.61964 2.72391 2.84087 2.04996 2.89048 2.08602 2.08078 2.08725 2.08736 2.08231 2.91554 2.08924 2.08506 2.08365 1.87525 2.03941 2.16563 2.06974 2.04782 1.81936 2.00162 1.93162 2.34994 1.97249 2.07696 2.23373 1.82605 2.21501 2.24212 1.93039 1.88175 1.80463 1.95025 1.96398 1.92593 1.93275 1.93288 1.92673 1.87972 1.89533 1.89514 2.17546 2.13094 1.97678 1.90777 1.93949 1.93835 1.88717 1.88556 1.90401 2.18070 1.92822 2.17424 0.00058 3.14012 -0.00011 -1.48955 0.64750 2.68730 -0.02109 3.12800 -3.14104 -0.00124 -0.00226 3.13755 -0.00260 3.14053 -3.14142 0.00171 -0.00085 3.14134 -0.00038 3.14128 -3.14023 0.00143 0.00080 -3.14087 -3.14145 0.00007 2.10240 -2.09669 0.00278 -1.03850 1.04559 -3.13813 -3.06270 -0.98123 1.14170 1.12398 -3.07773 -0.95480 -1.05414 1.02733 -3.13292 3.13192 -0.00221 -0.01116 3.13790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000035 0.008362 0.002027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.368668e-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 1 1 2 2 3 4 5 5 5 6 7 8 8 9 10 10 10 11 11 11 12 13 13 13 6 7 10 14 12 14 7 12 16 8 9 9 11 15 13 17 18 19 20 21 14 22 23 24 1.4845 1.3973 1.5031 1.3998 1.2571 1.2425 1.389 1.3947 1.0268 1.3577 1.3862 1.4414 1.5033 1.0848 1.5295 1.1039 1.1011 1.1045 1.1046 1.1019 1.5426 1.1056 1.1034 1.1026 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 10 7 7 12 1 1 1 5 6 6 9 7 7 8 2 2 2 13 13 17 8 8 8 19 19 20 3 3 5 10 10 10 22 22 23 2 2 4 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 7 14 12 16 16 8 5 9 9 9 11 11 8 15 15 13 17 18 17 18 18 19 20 21 20 21 21 5 14 14 22 23 24 23 24 24 4 12 12 107.4529 116.8406 124.0812 118.588 117.3307 104.253 114.6798 110.6618 134.6584 113.0062 118.9978 127.996 104.6261 126.9049 128.469 110.5974 107.8141 103.3827 111.7459 112.5341 110.3574 110.7484 110.7443 110.3859 107.6988 108.5937 108.5839 124.6442 122.0954 113.2604 109.3045 111.126 111.0624 108.1258 108.0324 109.0929 124.9501 110.4652 124.5832 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 7 6 6 14 14 14 10 10 12 12 16 16 7 7 16 16 1 1 1 1 5 5 6 6 11 11 6 6 6 9 9 9 2 2 2 17 17 17 18 18 18 3 3 5 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 6 7 7 10 10 10 14 14 7 7 7 7 12 12 12 12 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 8 5 9 13 17 18 4 12 1 9 1 9 3 14 3 14 9 11 8 15 8 15 7 15 7 15 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 4 2 0.0361 179.8855 -0.0699 -85.2991 37.1459 154.0208 -1.2022 179.2135 -180.2139 -0.2726 -0.2847 179.6566 -0.1119 179.9564 -180.0419 0.0264 0.0088 180.008 0.0727 180.0173 -179.8703 0.0743 -0.0501 -179.9936 -180.0492 0.0073 120.463 -120.1229 0.1625 -59.538 59.8762 -179.8384 -175.4714 -56.214 65.4258 64.4115 -176.3311 -54.6913 -60.4074 58.8501 -179.5101 179.4548 -0.1314 -0.6116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.0965999999999 AuxInfo=1/0/N:13,11,10,9,8,7,12,14,5,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.1,12.1/rA:24OOO1O1NN2C3C3C3CCC3CC3HHHHHHHHHH/rB:;;;;s1;s1s5;s6;s7s8;s2;s8;s3s5;s10;s2s4s12;s9;s5;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.719365 0.000000 4.236531 3.400523 0.000000 5.828385 2.277776 3.011404 0.000000 2.354675 2.663984 2.315515 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-0.15366 -0.00276 0.01297 0.00353 0.00084 0.01780 -0.01075 -0.01207 0.02756 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13257 0.85898 0.97673 0.89760 0.98607 1.15973 1.22467 0.21605 0.34113 0.41745 1.13234 0.85934 0.94784 0.87568 1.08338 1.19895 1.16267 0.28289 0.40509 0.32233 1.13245 0.85920 0.97722 0.83746 1.27322 1.09252 1.04293 0.36613 0.22730 0.34430 1.13247 0.85917 0.97904 0.83249 1.21714 1.07025 1.11868 0.31683 0.35631 0.27126 1.15914 0.83112 0.82692 0.73208 0.96178 1.03013 1.13324 0.13521 0.19722 0.40216 1.16020 0.82977 0.93253 0.80313 0.73745 1.06102 0.97552 0.04051 0.22376 0.28618 1.17440 0.81415 0.78341 0.21275 0.86022 0.82176 0.85159 -0.07640 0.05635 0.15620 1.17443 0.81405 0.78006 0.31423 0.93543 0.83755 0.79754 -0.08984 0.02809 0.18990 1.17425 0.81420 0.74668 0.52208 0.86652 0.94215 0.86202 0.04299 0.22733 0.25292 1.17443 0.81419 0.75448 0.59493 0.68659 0.93339 0.96389 0.06153 0.11149 0.16046 1.17414 0.81437 0.72468 0.70795 0.87970 0.93807 0.93976 0.15141 0.22329 0.20981 1.17446 0.81404 0.79184 0.26033 0.89957 0.84176 0.77798 0.11794 0.07123 0.14367 1.17418 0.81440 0.72725 0.67180 0.93282 0.88547 0.92067 0.22540 0.13487 0.19392 1.17452 0.81387 0.80542 0.25593 0.91593 0.76235 0.81328 0.11287 0.13445 0.07697 0.50747 0.18559 0.47665 0.16361 0.51088 0.25351 0.51354 0.25824 0.50676 0.25141 0.50681 0.25122 0.50535 0.24124 0.50866 0.25709 0.51046 0.26303 0.50806 0.22869 2.0315 1.0766 -1.1740 2.5815 -62.2850 -87.5158 -87.0715 17.1920 -10.9396 6.1663 16.6724 -8.5584 -8.1141 17.1920 -10.9396 6.1663 7.5375 -23.3575 34.4788 13.7694 -19.9669 -4.6047 -3.9750 -7.7280 12.1453 -4.8776 -3822.3955 -598.1334 -337.7679 112.0294 -325.1499 -57.8875 115.5574 -249.4580 106.5839 -849.0097 -836.9341 -163.4026 79.1776 -97.6897 -3.7655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:13,11,10,9,8,7,12,14,5,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.1,12.1/rA:24OOO1O1NN2C3C3C3CCC3CC3HHHHHHHHHH/rB:;;;;s1;s1s5;s6;s7s8;s2;s8;s3s5;s10;s2s4s12;s9;s5;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.566647 0.000000 4.267741 3.596831 0.000000 5.967323 2.344397 2.916071 0.000000 2.345789 2.583027 2.349259 3.625225 0.000000 1.484547 6.003467 5.083585 7.202117 3.611412 0.000000 1.397314 3.953903 2.890071 4.889783 1.389028 2.323935 0.000000 2.244958 6.191753 4.444083 6.950732 3.620988 1.357736 2.237978 0.000000 2.289342 5.119448 3.004490 5.595615 2.560832 2.334739 1.386236 1.441447 0.000000 5.947637 1.503148 4.904748 2.809035 4.081315 7.413303 5.441250 7.676496 6.622500 0.000000 3.687145 7.655093 5.537754 8.237408 5.073276 2.466219 3.709750 1.503286 2.646803 9.148488 0.000000 3.669416 2.418495 1.257098 2.469659 1.394733 4.782765 2.458841 4.482234 3.149494 3.823229 5.796268 0.000000 6.627476 2.493304 5.537487 3.377432 4.827695 8.068104 6.141811 8.332757 7.289949 1.529529 9.785713 4.538119 0.000000 4.773391 1.399844 2.453677 1.242514 2.454408 6.063540 3.786016 5.938506 4.661654 2.473686 7.302222 1.542580 3.234703 0.000000 3.336837 5.389573 2.543795 5.395280 3.016374 3.378226 2.214600 2.280364 1.084798 6.869754 3.060152 3.119623 7.514279 4.656497 0.000000 2.491167 2.076368 3.232527 3.768855 1.026848 3.940751 2.085384 4.265207 3.422414 3.476161 5.762187 2.077209 4.254320 2.526349 4.004024 0.000000 6.627609 2.119730 4.984278 2.490122 4.595203 8.058923 5.972962 8.197166 7.046481 1.103879 9.631854 4.066022 2.192964 2.585953 7.160911 4.153234 0.000000 5.964126 2.058643 5.614329 3.792906 4.415339 7.444371 5.687728 7.876464 6.962733 1.101091 9.371079 4.448988 2.200614 3.290190 7.344734 3.629177 1.810142 0.000000 4.298578 7.999034 5.637627 8.405636 5.446817 3.199610 4.151285 2.157850 2.984427 9.494197 1.104529 6.027638 10.248123 7.544580 3.156318 6.198888 9.869982 9.727865 0.000000 4.297639 8.006031 5.638686 8.408324 5.449144 3.197641 4.152484 2.157840 2.986391 9.498113 1.104584 6.030055 9.999394 7.547959 3.159985 6.201999 9.984718 9.819995 1.783791 0.000000 3.987239 8.295820 6.499109 9.094428 5.747837 2.550021 4.358816 2.151308 3.521596 9.763344 1.101911 6.628570 10.395553 8.089609 4.091994 6.305830 10.315710 9.888510 1.791744 1.791678 0.000000 7.630638 3.445388 6.569778 4.189691 5.880856 9.087241 7.201132 9.399702 8.371525 2.163301 10.862944 5.585986 1.105593 4.209605 8.599280 5.256826 2.554273 2.538401 11.318348 11.095357 11.453225 0.000000 6.205395 2.731381 5.734047 4.052009 4.694958 7.621401 5.892317 8.000393 7.087342 2.184802 9.451795 4.672827 1.103358 3.635794 7.427901 4.032366 3.110381 2.555254 10.016915 9.647419 9.981987 1.788503 0.000000 6.881355 2.803467 5.170444 2.910880 4.905752 8.261205 6.210570 8.360666 7.216774 2.183443 9.756656 4.357359 1.102621 3.056071 7.296827 4.542804 2.518259 3.114155 10.199120 9.866722 10.449025 1.786849 1.796959 0.000000 1.7611966 0.2853979 0.2520607 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4797 LenP2D= 16031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.96D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -719.977040540018 -720.052642615044 -0.075602075026 -720.164306708284 -0.111664093240 -719.521005720025 0.643300988259 -720.270481221045 -0.749475501021 -720.310822715678 -0.040341494632 -720.322490498395 -0.011667782717 -720.322804029434 -0.000313531040 -720.322848174283 -0.000044144848 -720.322865493563 -0.000017319281 -720.322897662377 -0.000032168814 -720.322897099052 0.000000563325 -720.322897850440 -0.000000751388 -720.322897864445 -0.000000014005 -720.322897879263 -0.000000014818 -720.322897880135 -0.000000000872 -720.322897880247 -0.000000000112 -720.322897880253 -0.000000000006 -720.322897880 18 7.178516526234e+02 -3.416125023470e+03 1.112630589861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.99234867e-01 4.23581658e-01 -4.61880683e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.027484519 -0.007468495 0.007217626 -0.009998321 0.006147382 -0.017795915 -0.033287806 -0.067374988 0.024019760 0.040261521 -0.023584783 0.058997228 -0.005158947 -0.001264830 -0.002300377 -0.049652427 0.017308148 -0.014588693 0.019201351 0.005119245 0.000506429 0.025411401 -0.005593125 0.005934161 -0.008048388 0.000910018 -0.001429864 0.003690736 -0.001012358 -0.011847279 -0.016283491 0.000333822 -0.002217425 0.032568513 0.067434142 -0.020101386 0.005171049 0.007559869 0.009766841 -0.047774888 0.012329782 -0.041437440 0.002718589 -0.006405659 0.003082792 -0.000296227 -0.005978997 0.002732655 0.002033092 0.001443127 -0.000119509 0.007474606 0.000548761 0.003763248 0.000690344 -0.002086309 -0.000601044 0.000335557 -0.000840924 0.002096132 0.001967508 0.001617088 -0.000511236 0.004279501 0.000426588 -0.002232179 -0.003055567 0.002579780 -0.003708393 0.000267774 -0.002147288 0.000773868 0.067434142 0.019863400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -720.341840116986 -720.341871646468 -0.000031529481 -720.341870597525 0.000001048943 -720.341871912085 -0.000001314560 -720.341871926616 -0.000000014531 -720.341871943734 -0.000000017118 -720.341871944368 -0.000000000634 -720.341871944482 -0.000000000114 -720.341871944484 -0.000000000002 -720.341871944493 -0.000000000010 -720.341871944 10 7.171753287806e+02 -3.396015316104e+03 1.103067974129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.851748 -18.839215 -18.794492 -18.777951 -14.080881 -14.054434 -10.061102 -10.045583 -10.022738 -9.982455 -9.958398 -9.923320 -9.913256 -9.911147 -1.046769 -1.039994 -0.988658 -0.964784 -0.898790 -0.812146 -0.740837 -0.720779 -0.669104 -0.661284 -0.605389 -0.567509 -0.557211 -0.520292 -0.505670 -0.485902 -0.452436 -0.443889 -0.435106 -0.426565 -0.419279 -0.399028 -0.389504 -0.383006 -0.381514 -0.372677 -0.359158 -0.357312 -0.351668 -0.339821 -0.325484 -0.302694 -0.287220 -0.268345 -0.263907 -0.262351 -0.241391 -0.221253 -0.123357 -0.053825 -0.005953 -0.003926 0.016913 0.027396 0.060980 0.080232 0.087151 0.096072 0.105056 0.119587 0.125918 0.132646 0.139297 0.144337 0.150005 0.169471 0.175744 0.177154 0.182520 0.184398 0.210069 0.210922 0.226715 0.229798 0.241586 0.248974 0.252546 0.256396 0.264111 0.279174 0.282320 0.304320 0.312094 0.324248 0.330920 0.345523 0.355252 0.361484 0.370062 0.389094 0.405160 0.410350 0.432235 0.435728 0.447902 0.459153 0.484416 0.489785 0.509588 0.518382 0.533418 0.562959 0.569360 0.575859 0.622199 0.663589 0.691212 0.701738 0.717992 0.720778 0.750045 0.759003 0.793041 0.816153 0.821738 0.842346 0.846957 0.868887 0.869889 0.888168 0.916574 0.925031 0.954385 0.979859 1.028303 1.039562 1.053774 1.062387 1.071844 1.087978 1.093752 1.140172 1.215706 1.250203 1.282909 1.342195 1.378813 1.399116 1.626279 1.650533 1.699895 1.723951 22.286895 22.351071 22.461924 22.474690 22.531694 22.591337 22.612289 22.688941 31.454404 31.462102 41.473256 41.480784 41.507673 41.523153 29.116157 29.115966 29.116672 29.117036 22.043598 22.048158 15.956164 15.956758 15.956116 15.959786 15.954421 15.953824 15.956760 15.955939 2.372641 2.476064 2.548807 2.802374 2.224259 2.168621 1.726960 1.736544 1.497243 1.804851 1.754013 1.538216 1.804550 1.889030 1.664418 1.620748 1.450874 1.496563 1.402328 1.438712 2.088438 1.352312 2.283986 1.451792 1.429225 1.447230 1.601305 1.339459 1.547507 2.133562 1.562806 1.916178 2.311769 2.287402 2.287205 1.758846 2.447844 1.715627 2.270039 2.182359 2.095180 2.995750 2.223271 2.097252 1.634826 1.336291 1.353514 1.622032 1.873319 2.002215 1.704073 1.205538 1.186139 1.187896 1.262008 1.480473 1.406595 1.055577 1.911385 1.960311 1.802033 1.920251 1.344572 1.360961 1.244408 1.298327 1.444948 1.630798 1.271300 1.626716 1.549952 1.538561 1.489653 2.218086 1.964127 2.201010 2.022372 1.588850 2.097107 1.977421 2.311383 2.054850 2.232328 2.073436 1.744446 2.597675 2.632181 2.756610 2.135826 3.133840 2.302731 1.957227 2.057525 2.065877 2.860812 2.077563 2.628409 2.661471 2.617270 2.713005 2.599405 2.575746 2.769094 2.622000 2.701257 2.612705 2.811184 2.795765 2.800413 3.109412 2.787461 2.614751 2.879225 2.879885 2.895162 2.741346 2.529857 2.570681 2.584863 2.636186 2.682154 2.768873 2.895690 2.640450 2.996465 3.752235 3.718281 3.558178 5.075125 5.121375 5.325193 5.298835 57.412253 57.411535 57.404596 57.407553 57.384662 57.380929 57.391017 57.388190 80.072563 80.067354 105.848157 105.842489 105.843074 105.843636 7.171753287806D+02 PT1201.200S 2018-04-10T20:45:32.000+02:00 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 O O O O N N C C C C C C C C H H H H H H H H H H -0.210993 -0.270511 -0.152746 -0.153646 -0.408982 -0.050065 0.345577 0.218568 -0.451146 -0.255400 -0.763186 0.107185 -0.680804 0.134410 0.306949 0.359737 0.235610 0.228224 0.241829 0.241965 0.253416 0.234251 0.226510 0.263251 0.00000 -14.05443 -10.06110 -10.04558 -10.02274 -9.98245 -9.95840 -9.92332 -9.91326 -9.91115 -1.04677 -1.03999 -0.98866 -0.96478 -0.89879 -0.81215 -0.74084 -0.72078 -0.66910 -0.66128 -0.60539 -0.56751 -0.55721 -0.52029 -0.50567 -0.48590 -0.45244 -0.44389 -0.43511 -0.42656 -0.41928 -0.39903 -0.38950 -0.38301 -0.38151 -0.37268 -0.35916 -0.35731 -0.35167 -0.33982 -0.32548 -0.30269 -0.28722 -0.26834 -0.26391 -0.26235 -0.24139 -0.22125 -0.12336 -0.05383 -0.00595 -0.00393 0.01691 0.02740 0.06098 0.08023 0.08715 0.09607 0.10506 0.11959 0.12592 0.13265 0.13930 0.14434 0.15000 0.16947 0.17574 0.17715 0.18252 0.18440 0.21007 0.21092 0.22672 0.22980 0.24159 0.24897 0.25255 0.25640 0.26411 0.27917 0.28232 0.30432 0.31209 0.32425 0.33092 0.34552 0.35525 0.36148 0.37006 0.38909 0.40516 0.41035 0.43223 0.43573 0.44790 0.45915 0.48442 0.48978 0.50959 0.51838 0.53342 0.56296 0.56936 0.57586 0.62220 0.66359 0.69121 0.70174 0.71799 0.72078 0.75005 0.75900 0.79304 0.81615 0.82174 0.84235 0.84696 0.86889 0.86989 0.88817 0.91657 0.92503 0.95439 0.97986 1.02830 1.03956 1.05377 1.06239 1.07184 1.08798 1.09375 1.14017 1.21571 1.25020 1.28291 1.34219 1.37881 1.39912 1.62628 1.65053 1.69989 1.72395 22.28689 22.35107 22.46192 22.47469 22.53169 22.59134 22.61229 22.68894 31.45440 31.46210 41.47326 41.48078 41.50767 41.52315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85175 -18.83921 -18.79449 -18.77795 -14.08088 -14.05443 -10.06110 -10.04558 -10.02274 -9.98245 -9.95840 -9.92332 -9.91326 -9.91115 -1.04677 -1.03999 -0.98866 -0.96478 -0.89879 -0.81215 -0.74084 -0.72078 -0.66910 -0.66128 -0.60539 -0.56751 -0.55721 -0.52029 -0.50567 -0.48590 -0.45244 -0.44389 -0.43511 -0.42656 -0.41928 -0.39903 -0.38950 -0.38301 -0.38151 -0.37268 -0.35916 -0.35731 -0.35167 -0.33982 -0.32548 -0.30269 -0.28722 -0.26834 -0.26391 -0.26235 -0.24139 -0.22125 -0.12336 -0.05383 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13262 0.85898 0.97734 0.90752 0.98064 1.17806 1.18778 0.25493 0.37224 0.38569 1.13239 0.85932 0.94695 0.89579 1.08109 1.15200 1.18508 0.30938 0.35689 0.39280 1.13256 0.85912 0.98103 0.86083 1.27367 1.04549 1.04543 0.38479 0.28820 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0.24186 0.50588 0.26678 0.50809 0.26142 0.50777 0.23923 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 O O O O N N C C C C C C C C H H H H H H H H H H -0.235784 -0.311713 -0.186673 -0.180846 -0.385543 -0.061848 0.350720 0.225011 -0.438207 -0.252791 -0.750924 0.092259 -0.656469 0.187182 0.306513 0.380166 0.242744 0.231103 0.241032 0.241030 0.252206 0.227344 0.230492 0.252997 0.00000 7.53225154e-01 6.87793931e-01 -3.83829638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9145 1.7482 -0.9756 2.7701 -61.3653 -87.7255 -87.7393 17.9436 -12.6837 7.6680 17.5781 -8.7821 -8.7959 17.9436 -12.6837 7.6680 5.8044 -10.8521 57.4537 5.3138 2.2542 12.3249 11.0147 -4.9504 13.7687 -4.3080 -3893.4555 -554.2588 -415.1155 112.6423 -369.1471 -95.0864 131.8116 -283.3010 126.3707 -862.3292 -864.1443 -175.4303 86.2152 -114.1670 -10.4662 0 -720.3418719 4.556E-9 5.244E-5 13.0688741,-6.5293091,-6.539565,13.3406458,-9.4300231,5.7009965 C01 [X(C8H10N2O4)] 0.7532252 0.6877939 -0.3838296 @ 0.000233972 -0.000030114 -0.000029002 0.000099290 -0.000020597 0.000033716 0.000035594 0.000062078 -0.000079646 -0.000010762 0.000029131 -0.000015045 -0.000036552 0.000093709 0.000080683 -0.000171833 -0.000075700 0.000006592 -0.000063565 0.000059801 -0.000036643 0.000001168 0.000096148 0.000010695 0.000021265 -0.000053782 -0.000015021 -0.000036221 0.000021951 -0.000018379 -0.000012309 -0.000000297 0.000026167 -0.000099593 -0.000133152 0.000083936 0.000026756 0.000006639 0.000007718 0.000025075 -0.000033833 -0.000022807 -0.000014569 -0.000021178 -0.000019726 -0.000008158 -0.000013012 -0.000018796 -0.000004153 0.000008949 -0.000004337 0.000024503 0.000008290 -0.000002704 0.000005739 0.000000863 -0.000004343 -0.000008239 -0.000002711 -0.000002925 -0.000004442 -0.000008825 0.000005173 -0.000005658 0.000004474 0.000007416 0.000003498 0.000000995 0.000007081 -0.000000806 0.000000176 0.000000196 188.0965999999999 AuxInfo=1/0/N:13,11,10,9,8,7,12,14,5,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.1,12.1/rA:24OOO1O1NN2C3C3C3CCC3CC3HHHHHHHHHH/rB:;;;;s1;s1s5;s6;s7s8;s2;s8;s3s5;s10;s2s4s12;s9;s5;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000291717 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:13,11,10,9,8,7,12,14,5,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.1,12.1/rA:24OOO1O1NN2C3C3C3CCC3CC3HHHHHHHHHH/rB:;;;;s1;s1s5;s6;s7s8;s2;s8;s3s5;s10;s2s4s12;s9;s5;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30230.inp" -scrdir="/scratch/" chk=000291717-Freq.chk nprocshared=4 mem=3GB #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 000291717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000231 0.000051 0.032249 0.011196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.028207e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.4301554481 160 376 160 52 52 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 24 24 24 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 0 188.0965999999999 AuxInfo=1/0/N:13,11,10,9,8,7,12,14,5,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.1,12.1/rA:24OOO1O1NN2C3C3C3CCC3CC3HHHHHHHHHH/rB:;;;;s1;s1s5;s6;s7s8;s2;s8;s3s5;s10;s2s4s12;s9;s5;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.566647 0.000000 4.267741 3.596830 0.000000 5.967323 2.344397 2.916071 0.000000 2.345790 2.583027 2.349258 3.625225 0.000000 1.484548 6.003467 5.083585 7.202117 3.611413 0.000000 1.397315 3.953903 2.890070 4.889783 1.389028 2.323935 0.000000 2.244959 6.191754 4.444083 6.950732 3.620988 1.357736 2.237978 0.000000 2.289342 5.119448 3.004490 5.595615 2.560832 2.334739 1.386236 1.441447 0.000000 5.947637 1.503148 4.904748 2.809035 4.081315 7.413304 5.441250 7.676497 6.622500 0.000000 3.687145 7.655093 5.537755 8.237408 5.073276 2.466219 3.709750 1.503286 2.646803 9.148488 0.000000 3.669416 2.418495 1.257097 2.469660 1.394732 4.782765 2.458841 4.482234 3.149494 3.823230 5.796267 0.000000 6.627476 2.493304 5.537488 3.377432 4.827696 8.068104 6.141811 8.332757 7.289950 1.529529 9.785713 4.538120 0.000000 4.773391 1.399844 2.453676 1.242514 2.454408 6.063540 3.786015 5.938506 4.661654 2.473687 7.302221 1.542580 3.234703 0.000000 3.336837 5.389573 2.543796 5.395281 3.016374 3.378225 2.214599 2.280363 1.084798 6.869754 3.060151 3.119623 7.514280 4.656497 0.000000 2.491167 2.076369 3.232527 3.768856 1.026849 3.940751 2.085384 4.265207 3.422414 3.476162 5.762187 2.077210 4.254321 2.526349 4.004024 0.000000 6.627609 2.119730 4.984277 2.490122 4.595203 8.058924 5.972962 8.197166 7.046481 1.103879 9.631854 4.066022 2.192964 2.585953 7.160911 4.153235 0.000000 5.964125 2.058643 5.614328 3.792906 4.415339 7.444371 5.687728 7.876464 6.962733 1.101090 9.371079 4.448988 2.200614 3.290190 7.344734 3.629177 1.810142 0.000000 4.298578 7.999034 5.637628 8.405636 5.446818 3.199610 4.151285 2.157850 2.984427 9.494197 1.104529 6.027638 10.248124 7.544580 3.156318 6.198888 9.869983 9.727866 0.000000 4.297639 8.006031 5.638686 8.408324 5.449144 3.197640 4.152483 2.157839 2.986391 9.498112 1.104584 6.030054 9.999394 7.547958 3.159985 6.201998 9.984718 9.819994 1.783791 0.000000 3.987239 8.295820 6.499108 9.094428 5.747836 2.550021 4.358816 2.151308 3.521596 9.763344 1.101911 6.628570 10.395553 8.089608 4.091994 6.305829 10.315710 9.888510 1.791744 1.791677 0.000000 7.630638 3.445388 6.569778 4.189691 5.880856 9.087241 7.201132 9.399703 8.371525 2.163300 10.862944 5.585986 1.105592 4.209605 8.599280 5.256826 2.554273 2.538400 11.318348 11.095357 11.453224 0.000000 6.205395 2.731381 5.734046 4.052009 4.694958 7.621401 5.892317 8.000393 7.087342 2.184802 9.451795 4.672827 1.103358 3.635794 7.427901 4.032366 3.110381 2.555254 10.016915 9.647419 9.981987 1.788504 0.000000 6.881355 2.803467 5.170444 2.910880 4.905752 8.261205 6.210571 8.360666 7.216775 2.183443 9.756656 4.357359 1.102620 3.056072 7.296827 4.542804 2.518259 3.114154 10.199121 9.866721 10.449025 1.786849 1.796959 0.000000 C8H10N2O4 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 0 188.0965999999999 AuxInfo=1/0/N:13,11,10,9,8,7,12,14,5,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.1,12.1/rA:24OOO1O1NN2C3C3C3CCC3CC3HHHHHHHHHH/rB:;;;;s1;s1s5;s6;s7s8;s2;s8;s3s5;s10;s2s4s12;s9;s5;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7611969 0.2853979 0.2520607 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= 5460 NPrTT= 28290 LenC2= 4797 LenP2D= 16031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.96D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -719.988136727510 -720.040032649557 -0.051895922046 -720.146103969415 -0.106071319859 -719.441187175868 0.704916793547 -720.291547303702 -0.850360127834 -720.312088439932 -0.020541136230 -720.341509886249 -0.029421446317 -720.341801124718 -0.000291238469 -720.341888878317 -0.000087753599 -720.341911911021 -0.000023032704 -720.341870404712 0.000041506308 -720.341865701815 0.000004702897 -720.341870770013 -0.000005068198 -720.341870894238 -0.000000124225 -720.341870940895 -0.000000046657 -720.341870946155 -0.000000005259 -720.341870946284 -0.000000000130 -720.341870946339 -0.000000000054 -720.341870946359 -0.000000000021 -720.341870946 19 7.171753463125e+02 -3.396015238710e+03 1.103067866003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047464. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 3.71D+02 1.41D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 1.68D+02 3.46D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 8.08D-01 8.70D-02. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 4.44D-04 2.35D-03. 53 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 8.00D-08 3.02D-05. 9 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 6.27D-12 3.31D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 1.19D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.89D-15 Solved reduced A of dimension 352 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.730 -5.151 115.046 3.012 3.837 64.267 296.110 -36.622 282.804 6.785 18.063 96.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT823.200S 2018-04-10T20:49:49.000+02:00 -18.85175 -18.83922 -18.79450 -18.77796 -14.08088 -14.05443 -10.06111 -10.04559 -10.02274 -9.98245 -9.95840 -9.92332 -9.91325 -9.91115 -1.04677 -1.04000 -0.98866 -0.96479 -0.89879 -0.81215 -0.74084 -0.72078 -0.66910 -0.66128 -0.60539 -0.56751 -0.55721 -0.52029 -0.50567 -0.48590 -0.45244 -0.44389 -0.43510 -0.42657 -0.41928 -0.39903 -0.38951 -0.38301 -0.38151 -0.37268 -0.35916 -0.35731 -0.35167 -0.33982 -0.32548 -0.30269 -0.28722 -0.26835 -0.26391 -0.26235 -0.24140 -0.22126 -0.12336 -0.05382 -0.00595 -0.00393 0.01691 0.02739 0.06097 0.08023 0.08715 0.09607 0.10505 0.11959 0.12592 0.13265 0.13931 0.14434 0.15001 0.16947 0.17575 0.17716 0.18251 0.18441 0.21006 0.21091 0.22671 0.22980 0.24159 0.24897 0.25256 0.25640 0.26412 0.27917 0.28232 0.30431 0.31209 0.32423 0.33091 0.34552 0.35522 0.36149 0.37005 0.38912 0.40515 0.41035 0.43222 0.43572 0.44787 0.45915 0.48441 0.48978 0.50957 0.51837 0.53341 0.56295 0.56935 0.57586 0.62220 0.66360 0.69120 0.70174 0.71800 0.72079 0.75005 0.75899 0.79303 0.81615 0.82174 0.84234 0.84693 0.86888 0.86988 0.88817 0.91658 0.92502 0.95439 0.97986 1.02832 1.03958 1.05377 1.06239 1.07184 1.08798 1.09375 1.14018 1.21571 1.25021 1.28291 1.34222 1.37883 1.39911 1.62627 1.65051 1.69989 1.72395 22.28689 22.35107 22.46193 22.47469 22.53169 22.59134 22.61229 22.68895 31.45440 31.46210 41.47325 41.48078 41.50767 41.52315 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 O O O O N N C C C C C C C C H H H H H H H H H H -0.235773 -0.311721 -0.186646 -0.180827 -0.385538 -0.061840 0.350723 0.225066 -0.438174 -0.252656 -0.750941 0.092186 -0.656475 0.187114 0.306469 0.380163 0.242711 0.231076 0.241043 0.241030 0.252207 0.227334 0.230481 0.252988 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N C C C C C C C C -0.235773 -0.311721 -0.186646 -0.180827 -0.005375 -0.061840 0.350723 0.225066 -0.131706 0.221131 -0.016661 0.092186 0.054328 0.187114 0.00000 -7.44276710e-01 -7.95701969e-01 -2.06985543e-02 1.88730201e+02 -5.15130980e+00 1.15046196e+02 3.01178360e+00 3.83659713e+00 6.42667948e+01 -14.8016 -1.0083 -0.0008 -0.0008 -0.0007 3.1978 31.1100 40.6471 66.0168 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 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 30.2346 40.6302 65.9507 85.6898 92.3973 99.0728 126.4471 162.6851 208.2796 216.4737 282.1299 293.4927 344.3941 353.5853 361.9783 394.0427 467.1684 516.7348 606.3434 611.8374 663.0709 704.8512 741.6865 762.6801 764.2855 788.6901 816.0750 825.4817 845.9586 883.2008 959.9010 966.0140 1001.7392 1005.6811 1046.3606 1076.3992 1096.9969 1138.0497 1154.0250 1187.2687 1221.2398 1276.3403 1353.4876 1387.2472 1393.2932 1405.1491 1443.7093 1458.3590 1462.9626 1465.3854 1474.6567 1483.3996 1497.3334 1602.3538 1626.7921 1663.7312 2995.2123 2996.4847 3036.3896 3079.6270 3092.1306 3099.2768 3111.3618 3125.9211 3270.8256 3487.7755 3.6073 3.8394 6.7747 3.7175 5.2263 4.0784 1.1598 3.1374 1.5810 2.7032 4.4733 2.7293 5.6252 12.5674 5.9711 4.1205 4.9228 7.7930 7.0000 5.1542 3.5869 4.6920 1.3369 4.9229 4.7556 3.5006 1.7881 4.2468 1.3193 6.3379 4.4101 2.2601 2.1852 2.7035 1.5018 6.2105 2.2198 2.0997 1.6886 2.2047 4.6015 1.1177 1.2613 2.1923 1.2251 1.5455 5.3689 1.0873 1.0460 1.0445 1.2943 1.0521 2.0736 7.5466 11.0884 10.4270 1.0368 1.0362 1.0599 1.0984 1.0974 1.1031 1.0993 1.1069 1.1000 1.0770 0.0019 0.0037 0.0174 0.0161 0.0263 0.0236 0.0109 0.0489 0.0404 0.0746 0.2098 0.1385 0.3931 0.9257 0.4610 0.3770 0.6330 1.2260 1.5163 1.1368 0.9292 1.3734 0.4333 1.6872 1.6367 1.2829 0.7016 1.7050 0.5563 2.9128 2.3941 1.2426 1.2920 1.6110 0.9688 4.2396 1.5739 1.6023 1.3250 1.8310 4.0434 1.0728 1.3614 2.4857 1.4012 1.7979 6.5931 1.3624 1.3191 1.3215 1.6583 1.3640 2.7392 11.4161 17.2896 17.0049 5.4803 5.4815 5.7573 6.1378 6.1821 6.2428 6.2700 6.3728 6.9336 7.7190 1.6333 2.3890 2.0957 4.2885 5.0214 2.8702 0.5101 3.7397 2.3582 5.9522 6.8913 5.9397 0.3350 3.0016 2.2672 3.1071 0.8307 12.5453 1.3318 2.3227 3.9058 35.7196 94.4823 12.4681 8.9066 0.6083 5.8117 2.8091 42.5014 41.4040 8.8074 12.0201 9.2450 65.0947 7.2275 293.8568 7.0210 29.8143 28.8041 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