Gaussian 09 GINC-KIMIK2080 CBGUSER 000263778 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.12040000000002 0 1 AuxInfo=1/0/N:5,6,7,8,11,12,3,4,10,9,1,2/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.2,6.2,9.3,10.3,11.1,12.1/rA:22N1N1CCCCCCC3C3C2C2HHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3s4;s9;s1s10;s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4882.inp" -scrdir="/scratch/" chk=000263778.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 000263778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 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 (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 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 5 6 9 13 7 8 9 14 6 15 16 17 18 8 19 20 21 22 10 11 12 1.1561 1.1561 1.524 1.5226 1.486 1.1038 1.524 1.5226 1.486 1.1038 1.5106 1.0897 1.0895 1.089 1.0889 1.5106 1.0897 1.0895 1.089 1.0889 1.3602 1.4317 1.4317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 9 7 7 8 8 9 3 3 6 6 15 3 3 5 5 17 4 4 8 8 19 4 4 7 7 21 3 3 4 9 9 11 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 9 13 9 13 13 9 14 9 14 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 4 10 10 11 12 12 120.7224 117.7455 121.1122 117.8395 111.2508 120.7245 117.746 121.1107 117.8399 111.2499 119.0196 119.5939 120.173 119.8079 110.228 119.575 119.0477 119.6707 119.9121 110.4335 119.02 119.5944 120.1728 119.8077 110.2277 119.5743 119.0482 119.6706 119.9122 110.4336 117.442 121.2779 121.28 122.411 122.4101 115.1789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 1 2 1 2 11 12 11 12 10 10 10 10 7 5 7 5 -1 -1 -2 -2 179.7633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7491 179.8918 179.91 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 9 9 13 13 9 9 13 13 5 5 6 6 13 13 9 9 14 14 9 9 14 14 7 7 8 8 14 14 15 15 16 16 19 19 20 20 3 3 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 15 16 15 16 17 18 17 18 4 10 4 10 4 10 19 20 19 20 21 22 21 22 3 10 3 10 3 10 17 18 17 18 21 22 21 22 11 12 11 12 139.5134 -0.821 -2.5796 -142.914 0.301 -140.4469 143.1927 2.4449 114.3815 -65.6243 43.7716 -136.2342 -101.3095 78.6848 139.5165 -0.8188 -2.579 -142.9143 0.3041 -140.4437 143.1921 2.4444 114.4064 -65.5878 43.7962 -136.198 -101.2818 78.724 -142.4892 -0.1811 0.0712 142.3792 -142.4894 -0.181 0.0696 142.378 -178.6357 1.3439 1.3583 -178.6621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4085 LenP2D= 14547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.04D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.00948 0.01336 0.01671 0.01831 0.01974 0.02406 0.02514 0.02599 0.02612 0.02728 0.02901 0.03056 0.03093 0.03173 0.03430 0.03789 0.04107 0.06678 0.07279 0.07476 0.08773 0.10180 0.10287 0.10461 0.10482 0.11077 0.15816 0.15892 0.16000 0.16067 0.17341 0.17723 0.24937 0.25001 0.25007 0.25389 0.26363 0.26593 0.26761 0.29092 0.29829 0.30510 0.33155 0.33265 0.33894 0.34627 0.34844 0.34871 0.34883 0.34909 0.34929 0.34945 0.35199 0.36297 0.40749 0.41109 0.51031 1.03547 1.30411 RFO step: Lambda=-8.16752163D-07. 1 2 3 0.00122485 0.00000141 0.00000000 0.00000139 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.26187 2.26186 2.94674 2.89647 2.83031 2.07382 2.94646 2.89647 2.83050 2.07386 2.88672 2.06516 2.06711 2.06542 2.06680 2.88685 2.06515 2.06711 2.06545 2.06680 2.63431 2.71789 2.71785 2.08751 1.96979 2.16076 2.02973 1.98680 2.08773 1.96987 2.16055 2.02973 1.98675 2.03846 2.04784 2.08820 2.05617 2.00189 2.05700 2.05313 2.03884 2.06827 2.00006 2.03858 2.04787 2.08811 2.05615 2.00186 2.05696 2.05329 2.03882 2.06828 2.00004 2.15141 2.06591 2.06586 2.12058 2.12058 2.04203 3.12444 3.12229 3.13614 3.13921 2.37018 -0.10815 -0.03959 -2.51792 0.00095 -2.51077 2.63357 0.12186 1.68934 -1.45197 0.45298 -2.68833 -2.19071 0.95116 2.37064 -0.10786 -0.03944 -2.51794 0.00144 -2.51044 2.63351 0.12162 1.69550 -1.44637 0.45897 -2.68291 -2.18418 0.95713 -2.54565 -0.03888 0.02940 2.53618 -2.54553 -0.03880 0.02927 2.53599 -3.11227 0.02938 0.02959 -3.11194 -0.00034 -0.00032 0.00004 0.00005 0.00000 0.00002 0.00002 0.00005 0.00002 0.00003 -0.00001 -0.00003 -0.00003 -0.00005 -0.00002 0.00000 -0.00002 -0.00003 -0.00005 -0.00002 -0.00015 -0.00008 -0.00007 0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00012 -0.00005 -0.00006 -0.00002 -0.00003 0.00005 -0.00006 0.00012 0.00003 -0.00023 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00005 0.00002 0.00000 0.00002 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00023 -0.00023 -0.00006 0.00006 0.00018 0.00004 -0.00005 0.00006 0.00017 0.00004 0.00020 -0.00004 0.00000 -0.00004 -0.00005 0.00019 -0.00004 0.00000 -0.00004 -0.00005 -0.00019 0.00000 0.00001 0.00006 -0.00043 0.00038 -0.00008 -0.00006 0.00005 -0.00044 0.00039 -0.00009 -0.00005 -0.00005 -0.00005 -0.00001 -0.00040 0.00033 -0.00020 0.00002 -0.00060 0.00025 0.00035 -0.00006 -0.00005 0.00000 -0.00040 0.00033 -0.00020 0.00001 -0.00060 0.00025 0.00036 0.00043 -0.00021 -0.00021 -0.00012 -0.00010 0.00022 -0.00149 -0.00059 -0.00030 -0.00170 -0.00047 -0.00093 0.00012 -0.00033 0.00064 0.00023 0.00114 0.00072 0.00012 0.00013 -0.00015 -0.00014 -0.00063 -0.00062 -0.00050 -0.00095 0.00011 -0.00034 0.00061 0.00020 0.00114 0.00073 -0.00019 -0.00019 -0.00045 -0.00046 -0.00095 -0.00096 -0.00008 0.00005 -0.00014 -0.00001 -0.00009 0.00004 -0.00013 -0.00001 -0.00017 -0.00015 -0.00017 -0.00015 -0.00009 -0.00008 0.00021 0.00012 -0.00020 0.00005 0.00015 0.00011 -0.00016 0.00006 -0.00016 -0.00005 -0.00010 -0.00011 -0.00003 -0.00013 -0.00005 -0.00010 -0.00010 -0.00003 -0.00011 -0.00018 -0.00017 -0.00035 -0.00025 -0.00015 0.00015 0.00035 -0.00030 -0.00023 -0.00019 0.00015 0.00033 0.00007 -0.00018 -0.00033 0.00024 0.00011 0.00008 0.00010 0.00062 -0.00076 -0.00006 0.00010 -0.00017 -0.00035 0.00023 0.00010 0.00008 0.00013 0.00062 -0.00076 -0.00007 -0.00003 0.00002 0.00000 -0.00003 -0.00004 0.00007 0.00027 0.00258 0.00049 -0.00130 0.00051 0.00047 0.00069 0.00064 -0.00119 -0.00136 -0.00032 -0.00048 -0.00027 -0.00019 0.00013 0.00021 -0.00068 -0.00060 0.00061 0.00052 0.00072 0.00063 -0.00109 -0.00129 -0.00035 -0.00054 0.00091 0.00083 0.00126 0.00118 0.00057 0.00049 0.00013 -0.00021 0.00018 -0.00016 0.00017 -0.00018 0.00016 -0.00019 0.00021 0.00022 0.00029 0.00030 -0.00032 -0.00031 0.00014 0.00018 -0.00003 0.00009 0.00010 0.00017 0.00000 0.00009 0.00004 -0.00009 -0.00011 -0.00014 -0.00008 0.00006 -0.00009 -0.00011 -0.00014 -0.00008 -0.00030 -0.00018 -0.00016 -0.00028 -0.00069 0.00023 0.00006 0.00029 -0.00025 -0.00066 0.00020 0.00006 0.00028 0.00002 -0.00022 -0.00034 -0.00017 0.00043 -0.00011 0.00012 0.00002 -0.00051 0.00029 0.00004 -0.00022 -0.00036 -0.00017 0.00043 -0.00012 0.00014 0.00002 -0.00051 0.00029 0.00040 -0.00019 -0.00021 -0.00014 -0.00015 0.00029 -0.00122 0.00199 0.00019 -0.00300 0.00003 -0.00046 0.00081 0.00031 -0.00055 -0.00113 0.00082 0.00024 -0.00015 -0.00006 -0.00002 0.00006 -0.00131 -0.00123 0.00011 -0.00043 0.00083 0.00029 -0.00048 -0.00108 0.00079 0.00019 0.00072 0.00063 0.00081 0.00072 -0.00038 -0.00047 0.00005 -0.00016 0.00004 -0.00017 0.00008 -0.00014 0.00002 -0.00020 0.00004 0.00007 0.00012 0.00015 2.26155 2.26155 2.94688 2.89665 2.83028 2.07391 2.94656 2.89665 2.83050 2.07395 2.88675 2.06507 2.06700 2.06528 2.06672 2.88691 2.06506 2.06700 2.06531 2.06672 2.63401 2.71771 2.71769 2.08722 1.96910 2.16099 2.02979 1.98708 2.08749 1.96920 2.16075 2.02979 1.98702 2.03847 2.04762 2.08785 2.05600 2.00232 2.05689 2.05325 2.03886 2.06776 2.00035 2.03862 2.04765 2.08775 2.05598 2.00229 2.05684 2.05343 2.03883 2.06777 2.00033 2.15181 2.06572 2.06565 2.12043 2.12043 2.04232 3.12322 3.12428 3.13633 3.13621 2.37022 -0.10861 -0.03878 -2.51761 0.00039 -2.51190 2.63439 0.12210 1.68919 -1.45203 0.45295 -2.68827 -2.19202 0.94994 2.37075 -0.10829 -0.03861 -2.51765 0.00096 -2.51152 2.63430 0.12181 1.69622 -1.44574 0.45977 -2.68218 -2.18456 0.95666 -2.54560 -0.03904 0.02945 2.53601 -2.54545 -0.03894 0.02929 2.53579 -3.11223 0.02945 0.02971 -3.11179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000339 0.000062 0.006313 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.202207e-06 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 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 5 6 9 13 7 8 9 14 6 15 16 17 18 8 19 20 21 22 10 11 12 1.1969 1.1969 1.5593 1.5327 1.4977 1.0974 1.5592 1.5327 1.4978 1.0974 1.5276 1.0928 1.0939 1.093 1.0937 1.5277 1.0928 1.0939 1.093 1.0937 1.394 1.4382 1.4382 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 6 6 9 7 7 8 8 9 3 3 6 6 15 3 3 5 5 17 4 4 8 8 19 4 4 7 7 21 3 3 4 9 9 11 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 9 13 9 13 13 9 14 9 14 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 4 10 10 11 12 12 119.6053 112.8606 123.8024 116.2947 113.8351 119.6184 112.8651 123.7905 116.2951 113.8322 116.7949 117.3325 119.6449 117.8099 114.6999 117.8574 117.6357 116.8169 118.5032 114.5948 116.8023 117.3342 119.6398 117.8089 114.698 117.8553 117.6449 116.8156 118.5038 114.5939 123.2668 118.368 118.3652 121.5002 121.5001 116.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A37 A38 A39 1 2 1 11 12 11 10 10 10 7 5 7 -1 -1 -2 179.0173 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 178.8943 179.6875 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 9 9 13 13 9 9 13 13 5 5 6 6 13 13 9 9 14 14 9 9 14 14 7 7 8 8 14 14 15 15 16 16 19 19 20 20 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 15 16 15 16 17 18 17 18 4 10 4 10 4 10 19 20 19 20 21 22 21 22 3 10 3 10 3 10 17 18 17 18 21 22 21 22 11 12 11 135.8015 -6.1963 -2.2683 -144.2662 0.0542 -143.8564 150.8927 6.9821 96.7921 -83.1919 25.9537 -154.0302 -125.5184 54.4977 135.8278 -6.1801 -2.2598 -144.2676 0.0828 -143.8374 150.8888 6.9686 97.1452 -82.8708 26.2968 -153.7192 -125.1445 54.8395 -145.8553 -2.2275 1.6848 145.3125 -145.8479 -2.2229 1.6768 145.3017 -178.32 1.6836 1.6953 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:5,6,7,8,11,12,3,4,10,9,1,2/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.2,6.2,9.3,10.3,11.1,12.1/rA:22N1N1CCCCCCC3C3C2C2HHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3s4;s9;s1s10;s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.374965 0.000000 4.929809 3.632188 0.000000 3.632364 4.929785 2.540034 0.000000 5.734459 3.640148 1.524039 3.685297 0.000000 6.042393 4.858740 1.522599 3.114975 1.510579 0.000000 3.639642 5.734237 3.685506 1.524038 5.034327 4.413086 0.000000 4.858507 6.042117 3.115110 1.522600 4.413081 3.421712 1.510577 0.000000 3.508257 3.508198 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0.04793 -0.02371 0.06480 -0.00507 0.01529 0.04028 0.06549 -0.01666 0.01549 0.05791 0.03233 -0.02445 0.17489 -0.12361 -0.11406 0.01560 0.01803 0.04460 0.29650 0.09954 0.30128 -0.24483 -0.54613 -0.57994 -0.00341 -0.71259 -0.51490 -0.43157 0.32458 0.57289 0.02218 -0.24413 -0.05657 0.01880 0.01292 0.01118 -0.00162 0.00644 0.00281 0.00055 -0.00149 0.00026 -0.00210 -0.00310 -0.00187 -0.00022 -0.00029 -0.00147 0.00094 -0.00020 0.00066 -0.00066 0.00000 -0.00075 0.00146 -0.00054 0.00098 0.01557 0.00151 0.00314 -0.00533 -0.00594 0.00274 0.00568 -0.02859 -0.02724 -0.04168 -0.05768 0.00016 0.00963 0.01758 -0.05362 0.00164 0.07705 0.02801 -0.09137 0.07978 0.01988 -0.03157 -0.00276 0.02311 0.01486 -0.03010 0.04180 0.00309 -0.02566 -0.01114 -0.01455 0.04382 0.06016 0.02621 -0.42660 -0.05542 0.47465 -0.12178 -0.27400 0.15068 0.25328 -0.00533 0.62857 -0.17776 0.29231 -0.45113 -0.58734 0.48833 0.10049 -0.54629 0.82796 -0.60778 0.74854 0.31788 0.92524 0.68147 -1.09373 0.14051 -0.96802 -0.04933 -0.10833 0.41634 -1.12633 -0.18719 0.32739 -0.01970 -0.50314 -0.21062 -0.03576 -0.52506 -0.39367 -0.39670 0.34214 -0.71761 -0.25486 -0.68257 -0.06293 0.50778 0.19660 -0.32705 -0.79140 0.15137 -0.04655 0.15956 -0.04958 0.54663 -0.35464 0.01733 0.35195 -0.07078 -1.25136 1.29845 0.95212 -0.44093 0.46230 -0.48445 0.74072 0.55524 -0.01669 0.25223 -0.15206 -0.29324 0.15941 -0.60238 0.52631 1.33796 1.20417 0.07082 1.34007 1.89703 1.80532 -0.62237 -0.55970 0.51074 0.69447 0.07893 -0.02802 -0.06333 -0.02780 -0.00069 -0.05682 -0.00115 0.01857 -0.01350 0.02856 0.07598 0.02349 0.00298 -0.00004 0.00001 -0.00017 -0.00003 0.00001 -0.00013 -0.00009 -0.00013 0.00023 -0.00032 0.00005 -0.00007 0.00383 -0.00016 0.02419 -0.03402 -0.02382 -0.02891 0.05502 -0.07938 -0.07968 -0.04040 -0.06983 0.05153 -0.09929 0.08665 -0.02418 0.05696 -0.06538 -0.08725 0.12315 -0.13601 -0.01530 0.03181 0.01377 -0.00612 0.02098 -0.01632 0.05992 0.02832 -0.03988 -0.02946 0.00300 -0.00143 -0.00288 -0.01498 -0.02618 0.00830 -0.00474 -0.02838 0.02278 -0.02399 -0.05719 -0.04001 -0.01429 -0.04315 -0.04416 0.03481 -0.01748 0.05875 0.06444 -0.04810 0.05506 -0.02601 0.03522 0.01591 0.00157 -0.02496 0.04363 -0.01683 0.07116 0.03116 0.02525 -0.03647 -0.05052 -0.00186 -0.03706 -0.01514 0.06650 0.01774 0.01197 0.07680 -0.02747 -0.00103 -0.00927 -0.00492 -0.04145 -0.06911 0.03554 -0.08042 -0.03268 0.08998 -0.03937 0.05006 0.10305 0.00799 -0.04484 -0.01446 0.03972 0.00202 -0.03387 0.04612 0.10333 -0.04719 -0.10633 -0.03979 0.00604 0.07919 -0.00311 -0.12612 -0.06466 -0.13757 -0.03432 0.41873 -0.33359 0.60797 0.53745 0.44789 0.06863 0.30015 -0.31316 0.48837 0.58504 0.16085 0.53079 0.23052 -0.02265 -0.09802 0.01754 0.01077 0.01526 -0.00054 0.00831 -0.00247 -0.00413 -0.00161 0.00086 0.00576 0.00000 -0.00358 0.00051 0.00028 0.00295 -0.00049 -0.00016 0.00082 0.00001 -0.00035 -0.00164 0.00136 -0.00033 0.00237 -0.02548 0.00712 -0.00238 -0.00646 -0.00218 -0.01251 0.03472 -0.03105 -0.01716 0.00975 0.00701 -0.01567 -0.04412 0.07278 -0.01488 0.02213 -0.04257 -0.05205 0.08024 -0.09529 -0.01842 0.02958 0.00589 -0.02425 0.02335 -0.01513 0.05270 0.05596 -0.06692 -0.04347 0.02642 -0.01202 -0.03497 -0.05341 -0.17297 0.13789 0.09097 -0.32050 0.17935 -0.35949 -0.44289 -0.25459 0.31018 -0.69013 -0.46086 0.15331 -0.39914 0.58703 0.48463 -0.38955 0.51155 -0.20996 0.67126 0.69662 -0.39446 -0.94739 0.81081 0.09844 1.11143 0.09996 -0.07745 -0.08485 0.35880 0.09140 -0.18935 0.32723 0.80481 0.29894 0.20281 1.14598 -0.74264 0.29590 0.04659 0.18952 0.07334 0.40212 -0.01676 -0.82461 -0.10725 0.92477 0.36819 0.12181 1.13513 -0.18685 -0.39153 -0.06599 0.58303 0.05161 -0.20305 0.78205 1.72119 -1.06992 -1.42003 -0.01026 0.08478 -1.08148 1.12848 0.35418 -0.38638 -0.25164 -0.10757 -1.10648 0.27462 -1.29801 -1.00503 -1.07111 -0.36204 -0.43317 0.39042 -2.30564 -2.37460 0.45860 -1.34986 -0.80844 -0.13830 0.32400 -0.08641 0.00484 -0.07089 0.01120 -0.09850 0.04822 0.10073 0.01959 0.01555 -0.10075 -0.02832 0.01973 1 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.16037 0.82963 0.94804 0.75046 1.00106 0.89494 0.84220 0.16347 0.18404 0.20649 1.16037 0.82963 0.94804 0.75047 1.00088 0.89506 0.84225 0.16351 0.18402 0.20648 1.17415 0.81422 0.72747 0.54769 0.87229 0.90405 0.90726 0.05397 0.11832 0.17116 1.17415 0.81422 0.72747 0.54767 0.87233 0.90400 0.90728 0.05399 0.11828 0.17121 1.17421 0.81436 0.73554 0.60043 0.88549 0.88682 0.91588 0.15284 0.12796 0.20402 1.17419 0.81438 0.73346 0.59512 0.91136 0.86393 0.91989 0.15587 0.10637 0.20238 1.17421 0.81436 0.73554 0.60045 0.88544 0.88684 0.91591 0.15273 0.12801 0.20406 1.17419 0.81438 0.73347 0.59510 0.91132 0.86395 0.91991 0.15583 0.10640 0.20240 1.17449 0.81372 0.77080 0.42715 0.91406 0.92481 0.70537 -0.11060 -0.14829 0.12405 1.17417 0.81397 0.74219 0.42975 0.85915 0.93180 0.89126 -0.00284 -0.13261 0.22284 1.17451 0.81355 0.77933 0.30649 0.90747 0.85130 0.81567 0.17260 0.21720 0.19986 1.17451 0.81355 0.77933 0.30647 0.90737 0.85137 0.81570 0.17263 0.21717 0.19986 0.50785 0.22128 0.50785 0.22127 0.51392 0.23115 0.51312 0.24535 0.51502 0.25223 0.51526 0.23847 0.51392 0.23116 0.51312 0.24534 0.51502 0.25222 0.51526 0.23846 0.0023 -6.0188 -0.0018 6.0188 -77.8621 -79.9917 -67.8342 0.0018 -2.3739 -0.0061 -2.6328 -4.7624 7.3951 0.0018 -2.3739 -0.0061 0.0406 -31.0211 -0.0636 -0.0076 -36.6550 -0.0246 -0.0103 0.9790 -0.0464 -16.7817 -1327.4274 -1402.0327 -173.5676 0.1323 -0.9306 -0.0215 -0.2153 8.5567 -0.1728 -540.0813 -252.6477 -257.6937 -0.0894 -11.8293 -0.0091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:5,6,7,8,11,12,3,4,10,9,1,2/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.2,6.2,9.3,10.3,11.1,12.1/rA:22N1N1CCCCCCC3C3C2C2HHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3s4;s9;s1s10;s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.516209 0.000000 4.978331 3.589148 0.000000 3.589785 4.978096 2.635879 0.000000 5.860653 3.905994 1.559348 3.654380 0.000000 6.202542 4.954586 1.532748 3.222454 1.527586 0.000000 3.901311 5.860032 3.657299 1.559198 4.944609 4.243694 0.000000 4.953564 6.201895 3.223551 1.532748 4.242185 3.249384 1.527654 0.000000 3.560132 3.559752 1.497734 1.497836 2.642413 2.673350 2.642544 2.673293 0.000000 2.635070 2.635026 2.484053 2.484105 3.396446 3.874629 3.393862 3.873622 1.394017 0.000000 1.196928 3.536979 3.825525 2.858828 4.720521 5.113305 3.448529 4.310073 2.471236 1.438247 0.000000 3.536645 1.196923 2.858824 3.825571 3.453955 4.311898 4.718716 5.112531 2.471216 1.438227 2.452593 0.000000 5.343471 3.295170 1.097420 3.416149 2.228344 2.245868 4.128424 3.914224 2.185395 2.803675 4.177005 2.798558 0.000000 3.300120 5.343701 3.414166 1.097438 4.121820 3.910679 2.228279 2.245887 2.185465 2.805823 2.802949 4.178412 4.292681 0.000000 6.586954 3.820339 2.272064 4.663768 1.092835 2.275797 5.879307 5.234464 3.501928 4.032893 5.417425 3.704785 2.478903 5.166558 0.000000 5.617210 4.109412 2.279142 3.658141 1.093867 2.255929 5.127215 4.432744 2.823558 3.425158 4.565675 3.592068 3.122820 3.827172 1.841162 0.000000 6.216982 5.695356 2.260423 2.927822 2.243785 1.092975 3.973973 2.722597 2.890125 4.201445 5.240438 4.909198 3.156263 3.455727 3.153867 2.531177 0.000000 7.122450 5.528510 2.258464 4.106733 2.263684 1.093702 4.886755 3.861004 3.562467 4.730317 6.015512 5.023870 2.529045 4.894587 2.590341 3.153088 1.840058 0.000000 3.816128 6.586749 4.666126 2.272012 5.877835 5.234997 1.092832 2.275800 3.502219 4.031034 3.700172 5.416135 5.172980 2.478962 6.848190 5.929200 4.850326 5.920990 0.000000 4.101120 5.616266 3.663212 2.279024 5.130498 4.436663 1.093866 2.255979 2.823760 3.420758 3.583110 4.562488 3.836664 3.122777 5.934537 5.497661 4.408691 4.924114 1.841140 0.000000 5.693072 6.215881 2.930067 2.260412 3.975487 2.725081 2.243846 1.092992 2.889920 4.199622 4.906148 5.238944 3.459811 3.156270 4.852909 4.408406 2.370007 3.072068 3.153861 2.531213 0.000000 5.529482 7.122074 4.106496 2.258571 4.882801 3.859004 2.263755 1.093703 3.562467 4.730360 5.023967 6.015522 4.896788 2.529206 5.917770 4.917496 3.067659 4.463573 2.590333 3.153109 1.840065 0.000000 1.0279302 0.9232388 0.5255933 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4077 LenP2D= 14498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.00D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -495.556371677762 -495.526802026657 0.029569651104 -495.677799040995 -0.150997014338 -495.681364070147 -0.003565029152 -495.737785780196 -0.056421710049 -495.743309268470 -0.005523488274 -495.743736117710 -0.000426849240 -495.743749406038 -0.000013288328 -495.743751226927 -0.000001820890 -495.743661859678 0.000089367249 -495.743662019655 -0.000000159977 -495.743661974646 0.000000045009 -495.743662027861 -0.000000053214 -495.743662033377 -0.000000005516 -495.743662033460 -0.000000000083 -495.743662033541 -0.000000000081 -495.743662033540 0.000000000001 -495.743662034 17 4.937558602456e+02 -2.393446992985e+03 7.827283629643e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.90788933e-04 -2.36798498e+00 -7.24512556e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.072679337 0.047410526 -0.019633239 0.072643756 0.047446373 0.019670723 0.000128628 0.002793097 0.008663311 -0.000130117 0.002799498 -0.008670563 0.017645468 0.008965871 -0.002058883 -0.004302623 -0.014327276 -0.000447379 -0.017645913 0.008956157 0.002051927 0.004312481 -0.014328636 0.000448618 0.000004758 -0.018494281 0.000000166 -0.000019218 0.016987364 0.000038102 0.064355721 -0.044118273 0.017362926 -0.064312269 -0.044153879 -0.017426649 0.004157593 -0.001727040 -0.003474872 -0.004156922 -0.001733943 0.003473817 0.001669718 -0.002726355 0.004385695 -0.005242742 0.001296690 -0.003758203 -0.003346583 0.003600526 -0.004352663 0.003909430 -0.000409249 0.004797356 -0.001666434 -0.002727003 -0.004385631 0.005239099 0.001299917 0.003760106 0.003342663 0.003602426 0.004353872 -0.003907156 -0.000412508 -0.004798539 0.072679337 0.021679239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -495.755428026346 -495.755956371628 -0.000528345281 -495.755959813910 -0.000003442282 -495.755963362103 -0.000003548193 -495.755964538742 -0.000001176639 -495.756150757017 -0.000186218275 -495.756150891763 -0.000000134746 -495.756150727214 0.000000164549 -495.756150974265 -0.000000247051 -495.756150989970 -0.000000015706 -495.756150990629 -0.000000000659 -495.756150990716 -0.000000000087 -495.756150990764 -0.000000000049 -495.756150990765 0.000000000000 -495.756150991 14 4.931238748556e+02 -2.376523190724e+03 7.746366708344e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -14.029186 -14.029163 -9.983957 -9.979103 -9.964306 -9.964274 -9.944988 -9.944967 -9.929167 -9.929096 -9.926954 -9.926930 -0.857044 -0.845225 -0.827570 -0.803090 -0.765994 -0.656426 -0.594413 -0.568889 -0.557957 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22.494372 22.503301 22.581100 22.595311 22.604254 22.607343 22.614055 22.639971 22.731516 31.473455 31.487872 22.047955 22.047969 15.954781 15.955861 15.946318 15.949119 15.956173 15.957043 15.957599 15.957632 15.956859 15.956929 2.058168 2.255369 1.560896 1.474761 1.677111 1.633347 1.377101 1.298935 1.361024 1.608433 1.415189 1.061718 0.959393 1.247842 1.190072 1.138131 1.108165 1.047365 1.283504 1.072022 1.770324 1.783846 1.449996 1.650407 1.531684 1.440051 1.330274 1.347722 1.305824 1.479021 1.575675 1.850617 1.863997 1.997859 1.361778 1.107080 1.175057 1.494398 1.296677 1.261753 1.199855 1.297218 1.511793 1.577834 1.370098 1.363313 1.415565 1.168533 1.044764 1.272457 1.178183 0.968491 1.360742 1.330157 0.922221 1.495850 1.680863 1.525803 1.532978 1.141067 1.125466 1.733614 1.677258 1.328183 1.555809 1.999590 1.747821 2.103160 1.389584 1.829646 1.687418 2.403436 2.151420 1.814396 1.587732 1.661544 2.658951 1.828750 1.865683 1.968584 1.826629 1.821865 2.238137 2.499259 1.990555 1.854358 2.111996 1.973947 1.859289 1.755309 1.785949 2.012098 1.876252 4.165508 3.931783 3.206471 2.979158 2.989992 2.958362 2.977253 3.093508 2.720476 2.818364 3.113018 3.082777 2.658040 2.874903 2.669940 3.033635 2.579800 2.997641 2.851275 2.858438 2.964275 3.622776 3.829259 57.421929 57.422248 57.415109 57.379096 57.395555 57.403182 57.381499 57.388256 57.405395 57.390735 80.060149 80.057689 4.931238748556D+02 PT1655S Tue Mar 6 09:14:24 2018 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 N N C C C C C C C C C C H H H H H H H H H H 0.019312 0.019304 -0.290578 -0.290599 -0.497556 -0.476945 -0.497546 -0.476948 0.404446 0.070322 -0.237974 -0.237958 0.270873 0.270874 0.254933 0.241533 0.232750 0.246269 0.254922 0.241539 0.232752 0.246275 0.00000 -9.96427 -9.94499 -9.94497 -9.92917 -9.92910 -9.92695 -9.92693 -0.85704 -0.84522 -0.82757 -0.80309 -0.76599 -0.65643 -0.59441 -0.56889 -0.55796 -0.52930 -0.52447 -0.48710 -0.46967 -0.44374 -0.44221 -0.38795 -0.37991 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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 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 -14.02919 -14.02916 -9.98396 -9.97910 -9.96431 -9.96427 -9.94499 -9.94497 -9.92917 -9.92910 -9.92695 -9.92693 -0.85704 -0.84522 -0.82757 -0.80309 -0.76599 -0.65643 -0.59441 -0.56889 -0.55796 -0.52930 -0.52447 -0.48710 -0.46967 -0.44374 -0.44221 -0.38795 -0.37991 -0.34892 -0.34778 -0.34351 -0.32392 -0.31686 -0.31578 -0.31304 -0.30646 -0.29720 -0.29180 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.16046 0.82959 0.95452 0.77409 0.98232 0.87161 0.84293 0.17693 0.19841 0.22368 1.16046 0.82959 0.95451 0.77413 0.98221 0.87173 0.84292 0.17696 0.19833 0.22368 1.17419 0.81421 0.72582 0.58958 0.86659 0.89217 0.90731 0.09525 0.08342 0.17222 1.17419 0.81421 0.72580 0.58915 0.86646 0.89217 0.90746 0.09505 0.08350 0.17247 1.17428 0.81434 0.73816 0.60277 0.88565 0.87523 0.89757 0.17466 0.13866 0.18412 1.17422 0.81435 0.73226 0.61716 0.91752 0.84346 0.92083 0.17085 0.09325 0.21001 1.17428 0.81434 0.73813 0.60285 0.88529 0.87522 0.89800 0.17389 0.13852 0.18475 1.17422 0.81435 0.73224 0.61726 0.91723 0.84352 0.92102 0.17074 0.09327 0.21033 1.17455 0.81373 0.77158 0.45102 0.89429 0.90996 0.71106 -0.12587 -0.12933 0.11071 1.17419 0.81407 0.74197 0.41503 0.85296 0.91580 0.89537 -0.02648 -0.13966 0.23640 1.17458 0.81362 0.78374 0.33378 0.89488 0.83306 0.80289 0.16629 0.21881 0.20641 1.17458 0.81362 0.78375 0.33370 0.89484 0.83317 0.80286 0.16621 0.21888 0.20660 0.51098 0.21834 0.51096 0.21827 0.51194 0.22357 0.51148 0.24448 0.51293 0.23844 0.51311 0.24130 0.51195 0.22365 0.51148 0.24450 0.51293 0.23855 0.51311 0.24133 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 N N C C C C C C C C C C H H H H H H H H H H -0.014536 -0.014516 -0.320752 -0.320473 -0.485440 -0.493916 -0.485272 -0.494175 0.418294 0.120339 -0.228049 -0.228207 0.270686 0.270772 0.264492 0.244038 0.248624 0.245588 0.264397 0.244023 0.248524 0.245560 0.00000 2.05517603e-03 -2.50312014e+00 -1.95549183e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0052 -6.3623 -0.0050 6.3623 -77.2024 -81.7034 -68.7040 -0.0003 -2.1316 -0.0063 -1.3324 -5.8335 7.1659 -0.0003 -2.1316 -0.0063 0.1243 -36.9014 -0.2002 -0.0071 -42.1770 -0.0789 -0.0171 -1.2433 -0.0933 -18.0515 -1313.1916 -1512.7875 -178.8533 0.2669 -33.9765 0.1613 -0.7040 -25.7893 -0.5822 -566.5476 -247.8367 -279.2325 -0.2518 -21.1593 0.0299 0 -495.756151 4.074E-9 9.482E-5 -0.9906106,-4.3370601,5.3276707,-0.0002463,-1.5848013,-0.0046892 C01 [X(C10H10N2)] 0.0020552 -2.5031201 -0.0019555 @ 0.000265277 -0.000187318 0.000100988 -0.000305509 -0.000159184 0.000034594 -0.000129835 0.000057985 0.000098744 0.000103308 0.000046493 -0.000106780 0.000098426 0.000035103 -0.000060797 -0.000039945 -0.000078143 -0.000078002 -0.000093438 0.000058716 0.000044607 0.000043169 -0.000077632 0.000074310 0.000018664 0.000078051 0.000020600 -0.000064841 -0.000035774 0.000123990 -0.000203362 0.000135562 -0.000102789 0.000300359 0.000094761 -0.000146276 0.000064359 0.000012555 -0.000000445 -0.000055407 0.000003698 -0.000009089 -0.000028367 -0.000036020 0.000029897 -0.000023207 -0.000010035 0.000038956 0.000028981 0.000015415 0.000040080 0.000035093 0.000042331 -0.000012195 0.000026804 -0.000039126 -0.000028000 0.000022896 -0.000011441 -0.000037598 -0.000027961 0.000014302 -0.000039007 -0.000035464 0.000039703 0.000014212 148.12040000000002 AuxInfo=1/0/N:5,6,7,8,11,12,3,4,10,9,1,2/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.2,6.2,9.3,10.3,11.1,12.1/rA:22N1N1CCCCCCC3C3C2C2HHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3s4;s9;s1s10;s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000263778 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:5,6,7,8,11,12,3,4,10,9,1,2/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.2,6.2,9.3,10.3,11.1,12.1/rA:22N1N1CCCCCCC3C3C2C2HHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3s4;s9;s1s10;s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11972.inp" -scrdir="/scratch/" chk=000263778-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 000263778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 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 (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| 0.000309 0.000099 0.009761 0.003878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.443197e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 613.0064704670 140 328 140 42 42 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 22 22 22 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 0 148.12040000000002 AuxInfo=1/0/N:5,6,7,8,11,12,3,4,10,9,1,2/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.2,6.2,9.3,10.3,11.1,12.1/rA:22N1N1CCCCCCC3C3C2C2HHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3s4;s9;s1s10;s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.516210 0.000000 4.978332 3.589149 0.000000 3.589786 4.978096 2.635879 0.000000 5.860653 3.905994 1.559348 3.654379 0.000000 6.202542 4.954587 1.532747 3.222453 1.527586 0.000000 3.901311 5.860032 3.657299 1.559198 4.944608 4.243694 0.000000 4.953565 6.201895 3.223551 1.532749 4.242184 3.249383 1.527655 0.000000 3.560132 3.559752 1.497735 1.497836 2.642412 2.673350 2.642544 2.673293 0.000000 2.635070 2.635027 2.484053 2.484104 3.396446 3.874629 3.393862 3.873621 1.394016 0.000000 1.196928 3.536979 3.825525 2.858828 4.720521 5.113305 3.448528 4.310074 2.471235 1.438247 0.000000 3.536645 1.196923 2.858825 3.825571 3.453955 4.311898 4.718715 5.112532 2.471216 1.438227 2.452594 0.000000 5.343472 3.295170 1.097421 3.416150 2.228344 2.245868 4.128424 3.914224 2.185396 2.803676 4.177006 2.798559 0.000000 3.300120 5.343701 3.414166 1.097438 4.121819 3.910679 2.228280 2.245888 2.185465 2.805822 2.802949 4.178412 4.292682 0.000000 6.586955 3.820340 2.272064 4.663769 1.092836 2.275797 5.879307 5.234464 3.501929 4.032893 5.417426 3.704785 2.478903 5.166558 0.000000 5.617210 4.109413 2.279143 3.658141 1.093867 2.255929 5.127215 4.432745 2.823559 3.425159 4.565675 3.592068 3.122821 3.827172 1.841163 0.000000 6.216982 5.695357 2.260423 2.927822 2.243786 1.092975 3.973973 2.722597 2.890126 4.201445 5.240439 4.909198 3.156264 3.455727 3.153868 2.531177 0.000000 7.122450 5.528511 2.258464 4.106734 2.263685 1.093703 4.886755 3.861004 3.562468 4.730317 6.015513 5.023870 2.529046 4.894587 2.590341 3.153089 1.840059 0.000000 3.816127 6.586748 4.666126 2.272012 5.877835 5.234996 1.092832 2.275800 3.502218 4.031033 3.700171 5.416134 5.172980 2.478962 6.848190 5.929200 4.850326 5.920990 0.000000 4.101120 5.616266 3.663212 2.279024 5.130497 4.436663 1.093865 2.255979 2.823760 3.420757 3.583109 4.562488 3.836665 3.122777 5.934537 5.497662 4.408691 4.924114 1.841140 0.000000 5.693072 6.215880 2.930066 2.260412 3.975487 2.725081 2.243846 1.092991 2.889919 4.199621 4.906147 5.238943 3.459811 3.156270 4.852909 4.408406 2.370006 3.072068 3.153861 2.531213 0.000000 5.529482 7.122075 4.106497 2.258572 4.882801 3.859003 2.263755 1.093703 3.562468 4.730359 5.023967 6.015523 4.896789 2.529207 5.917770 4.917497 3.067659 4.463573 2.590334 3.153109 1.840065 0.000000 C10H10N2 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 0 148.12040000000002 AuxInfo=1/0/N:5,6,7,8,11,12,3,4,10,9,1,2/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.2,6.2,9.3,10.3,11.1,12.1/rA:22N1N1CCCCCCC3C3C2C2HHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3s4;s9;s1s10;s2s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0279302 0.9232387 0.5255933 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= 4278 NPrTT= 22018 LenC2= 4077 LenP2D= 14498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.00D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -495.584727836182 -495.525915673958 0.058812162224 -495.689243053390 -0.163327379432 -495.698995122793 -0.009752069403 -495.747136807908 -0.048141685115 -495.755432760395 -0.008295952487 -495.755991571694 -0.000558811298 -495.756011371211 -0.000019799518 -495.756014303781 -0.000002932569 -495.756137149020 -0.000122845240 -495.756137249564 -0.000000100544 -495.756137190719 0.000000058846 -495.756137317943 -0.000000127224 -495.756137331960 -0.000000014017 -495.756137333982 -0.000000002022 -495.756137333993 -0.000000000011 -495.756137334036 -0.000000000043 -495.756137334042 -0.000000000006 -495.756137334 18 4.931239420704e+02 -2.376523275608e+03 7.746367257366e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121511. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.97D-15 1.45D-09 XBig12= 3.72D+02 1.66D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.97D-15 1.45D-09 XBig12= 2.25D+02 3.98D+00. 66 vectors produced by pass 2 Test12= 5.97D-15 1.45D-09 XBig12= 2.44D+00 2.87D-01. 66 vectors produced by pass 3 Test12= 5.97D-15 1.45D-09 XBig12= 1.85D-03 6.92D-03. 39 vectors produced by pass 4 Test12= 5.97D-15 1.45D-09 XBig12= 3.18D-07 6.46D-05. 6 vectors produced by pass 5 Test12= 5.97D-15 1.45D-09 XBig12= 3.89D-11 7.79D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.45D-09 XBig12= 4.74D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 311 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.813 -0.025 134.941 -0.011 3.972 74.151 284.412 -0.060 256.050 -0.074 18.232 126.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT757.200S Tue Mar 6 09:17:52 2018 -14.02919 -14.02916 -9.98395 -9.97910 -9.96431 -9.96427 -9.94498 -9.94496 -9.92917 -9.92909 -9.92695 -9.92693 -0.85704 -0.84522 -0.82757 -0.80309 -0.76599 -0.65642 -0.59441 -0.56889 -0.55796 -0.52930 -0.52447 -0.48710 -0.46967 -0.44373 -0.44221 -0.38795 -0.37990 -0.34892 -0.34778 -0.34351 -0.32392 -0.31686 -0.31578 -0.31304 -0.30646 -0.29719 -0.29180 -0.28728 -0.28626 -0.23544 -0.11746 -0.04699 -0.01455 -0.00689 0.04501 0.04994 0.05476 0.06993 0.07388 0.08181 0.09615 0.09660 0.10244 0.10842 0.11815 0.11885 0.16543 0.16986 0.18756 0.19208 0.20823 0.21564 0.22305 0.22698 0.23961 0.25327 0.25866 0.25893 0.27119 0.27209 0.28634 0.29026 0.29615 0.30842 0.31323 0.32426 0.34415 0.35143 0.35399 0.36577 0.36937 0.38014 0.39114 0.39909 0.41073 0.42655 0.45024 0.45159 0.46551 0.47203 0.48679 0.48826 0.49866 0.52617 0.54844 0.58883 0.60165 0.63142 0.65646 0.67790 0.70985 0.73474 0.79080 0.83875 0.84471 0.87477 0.88737 0.91721 0.92213 0.95742 0.96626 1.01561 1.04324 1.05966 1.08377 1.10908 1.14699 1.15543 1.19166 1.21906 1.23859 1.25941 1.26991 1.30992 1.36544 1.38832 22.28120 22.49437 22.50330 22.58110 22.59531 22.60426 22.60734 22.61406 22.63997 22.73152 31.47345 31.48787 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 N N C C C C C C C C C C H H H H H H H H H H -0.014531 -0.014509 -0.320762 -0.320471 -0.485457 -0.493895 -0.485294 -0.494159 0.418348 0.120309 -0.228059 -0.228220 0.270696 0.270776 0.264498 0.244040 0.248611 0.245585 0.264403 0.244025 0.248511 0.245556 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.014531 -0.014509 -0.050066 -0.049695 0.023081 0.000301 0.023134 -0.000092 0.418348 0.120309 -0.228059 -0.228220 0.00000 2.50308755e+00 6.39786995e-03 -2.87347886e-04 1.43812589e+02 -2.53738633e-02 1.34941487e+02 -1.09659223e-02 3.97198281e+00 7.41514095e+01 -60.7505 -9.5103 -0.0009 -0.0005 0.0002 8.7511 12.0980 69.9198 71.1080 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 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 -60.4969 69.9058 71.0999 106.7904 123.3636 135.0434 179.9172 233.3434 277.0527 291.9000 356.8411 434.7327 453.5514 489.8152 581.3954 585.2426 611.7521 712.4792 782.6531 788.6884 818.1908 821.3248 835.7748 838.2351 842.2534 893.4878 997.1815 1009.2230 1044.8420 1047.2801 1070.8698 1075.3929 1091.8484 1092.3823 1099.1467 1159.0643 1169.5892 1178.6335 1213.0436 1217.7737 1298.4829 1348.4122 1382.3130 1443.6015 1446.2680 1467.6382 1469.9271 1538.3278 2166.7257 2174.9079 3099.9616 3100.4651 3102.9165 3103.4554 3113.0857 3113.3691 3201.5602 3204.2243 3221.7805 3222.7851 2.6215 3.1998 4.1316 4.8816 8.9122 5.1964 3.3394 6.2455 3.5650 3.5625 3.9889 4.9765 9.6160 9.8739 5.5391 11.1747 2.6021 4.5618 1.2395 1.0855 1.2550 1.4913 2.5456 5.7629 4.5566 2.9430 3.7722 1.7327 1.1617 1.1499 1.1857 1.2814 1.2166 1.2937 1.3374 3.7663 1.3932 1.3663 1.9089 3.5869 1.5539 1.8277 3.3637 1.0875 1.0840 1.2531 1.2711 9.7545 12.6268 12.6326 1.0820 1.0810 1.0531 1.0527 1.0665 1.0673 1.1174 1.1175 1.1159 1.1155 0.0057 0.0092 0.0123 0.0328 0.0799 0.0558 0.0637 0.2004 0.1612 0.1788 0.2993 0.5541 1.1655 1.3957 1.1032 2.2551 0.5737 1.3644 0.4473 0.3978 0.4950 0.5927 1.0476 2.3858 1.9045 1.3842 2.2100 1.0398 0.7472 0.7431 0.8011 0.8731 0.8545 0.9095 0.9520 2.9811 1.1229 1.1183 1.6550 3.1340 1.5437 1.9579 3.7869 1.3352 1.3359 1.5903 1.6182 13.6005 34.9262 35.2066 6.1263 6.1222 5.9737 5.9735 6.0896 6.0952 6.7484 6.7598 6.8244 6.8262 2.0335 1.3231 0.4475 0.5571 4.7293 1.9822 0.0761 1.9947 0.6226 0.4735 2.4013 0.3183 0.1863 0.8686 1.7775 0.0798 0.1725 2.1619 7.9551 0.5121 1.0327 7.5756 18.4747 0.6502 58.8172 5.3743 11.8268 47.5104 8.7237 9.6101 44.5874 1.6172 2.2734 0.6621 0.0340 1.8115 2.9036 0.0883 5.2226 3.0461 13.9971 3.1891 31.3130 7.5562 5.5025 0.5873 5.6066 63.4948 16.5052 35.3020 2.1336 3.8639 8.5746 13.8719 5.9729 2.8459 2.5563 0.1974 25.1580 0.5259 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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