Gaussian 09 GINC-KIMIK2067 CBGUSER 000266969 EM64L-G09RevD.01 3-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 136.1097 0 1 AuxInfo=1/0/N:10,5,8,3,9,7,11,6,4,2,1/CRV:5.3,6.3,7.2,8.3,9.3,10.1/rA:23NN1CC3CC3C3CC3CC2HHHHHHHHHHHH/rB:;;s1s3;s3;s1;s4;s5;s6s7;s6;s2s8;s3;s3;s5;s5;s1;s7;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21785.inp" -scrdir="/scratch/" chk=000266969.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 000266969 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 4 6 16 11 4 5 12 13 7 8 14 15 9 10 9 17 11 18 19 20 21 22 23 1.4093 1.4077 0.9997 1.1556 1.4863 1.5361 1.1122 1.1097 1.393 1.5369 1.1078 1.1102 1.3938 1.4777 1.428 1.0702 1.4532 1.1153 1.1159 1.0699 1.1014 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 4 4 4 5 5 12 1 1 3 3 3 3 8 8 14 1 1 9 4 4 9 5 5 5 11 11 18 6 6 7 6 6 6 21 21 22 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 6 16 16 5 12 13 12 13 13 3 7 7 8 14 15 14 15 15 9 10 10 9 17 17 11 18 19 18 19 19 7 20 20 21 22 23 22 23 23 108.6024 125.5893 125.8065 111.1059 109.0129 110.7915 110.0479 110.4692 105.2432 122.1865 107.712 130.1013 111.1342 110.1495 109.6575 110.2024 110.1038 105.4411 107.7505 121.6702 130.5793 107.9884 126.6405 125.3711 111.2074 110.4453 110.2191 109.5779 109.6305 105.6077 107.9467 126.5971 125.4562 110.9 112.0645 112.0852 106.7901 106.8154 107.8905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 2 2 11 11 8 8 22 22 -1 -2 180.0746 estimate D2E/DX2|estimate D2E/DX2 179.8458 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 6 6 16 16 4 4 16 16 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 1 1 3 3 3 3 3 14 14 14 15 15 15 1 1 10 10 1 1 1 9 9 9 4 4 17 17 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 4 4 4 4 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 3 7 3 7 9 10 9 10 1 7 1 7 1 7 8 14 15 8 14 15 8 14 15 9 17 9 17 11 18 19 11 18 19 11 18 19 7 20 7 20 21 22 23 21 22 23 6 20 6 20 -179.8636 0.0193 -0.3402 179.5427 -0.0677 179.9705 -179.5898 0.4484 81.5652 -98.2889 -156.991 23.1549 -41.6317 138.5142 177.4309 -60.1428 55.4663 56.5948 179.0211 -65.3698 -59.1874 63.2389 178.848 0.0355 -179.9951 179.9059 -0.1247 177.4697 55.5826 -60.7318 55.074 -66.8131 176.8725 -60.8256 177.2873 60.9729 0.0888 -179.9252 -179.9539 0.032 179.9399 -60.8227 60.6566 -0.0123 119.2251 -119.2955 -0.0776 179.9362 179.9524 -0.0338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3795 LenP2D= 13207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.84D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00256 0.00281 0.00761 0.01080 0.01527 0.01542 0.01887 0.02000 0.03486 0.03606 0.04017 0.04620 0.04742 0.04816 0.05460 0.05915 0.06494 0.07150 0.07486 0.08022 0.08239 0.09581 0.11990 0.12956 0.15012 0.15932 0.15995 0.16004 0.16015 0.16031 0.16091 0.16319 0.21502 0.22172 0.22817 0.23243 0.24610 0.24868 0.27694 0.28920 0.29645 0.31987 0.32050 0.32366 0.32581 0.32674 0.32843 0.33549 0.33715 0.33884 0.34287 0.36118 0.37226 0.37338 0.37864 0.38664 0.41035 0.43835 0.45087 0.47469 0.50616 1.24142 RFO step: Lambda=-1.02549347D-07. 1 2 0.00096152 0.00000073 0.00000082 0.00000057 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 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.65398 2.65020 1.92595 2.25570 2.84490 2.93750 2.09014 2.10064 2.64857 2.93827 2.09087 2.08789 2.64892 2.84069 2.72463 2.05897 2.78274 2.09382 2.09279 2.05831 2.08323 2.09365 2.09386 1.93126 2.17943 2.17243 1.98423 1.88315 1.93626 1.90258 1.89821 1.85470 2.13547 1.86154 2.28604 1.93989 1.92557 1.91098 1.90618 1.91685 1.86280 1.86186 2.13092 2.29040 1.88465 2.18591 2.21262 1.97077 1.91912 1.91705 1.89404 1.89712 1.86238 1.88548 2.18451 2.21320 1.91393 1.96115 1.96134 1.87318 1.87326 1.87676 3.12506 3.14474 -3.12571 -0.00032 0.02844 -3.12935 -0.00009 -3.13731 3.12900 -0.00822 1.20646 -1.91457 -2.96439 0.19777 -0.93941 2.22275 3.11844 -1.04752 0.99763 1.01701 3.13424 -1.10380 -0.99816 1.11907 -3.11897 0.00060 3.14101 3.12406 -0.01871 3.10977 0.99164 -1.05281 0.98124 -1.13689 3.10184 -1.05604 3.10902 1.06457 0.00046 -3.14013 3.13713 -0.00346 -3.13819 -1.05649 1.06307 0.00896 2.09066 -2.07296 -0.00066 3.13990 -3.14105 -0.00049 -0.00002 0.00000 -0.00002 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00003 -0.00001 -0.00007 -0.00003 0.00003 0.00012 0.00004 -0.00008 0.00001 -0.00004 0.00005 -0.00004 0.00000 -0.00001 0.00004 -0.00005 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00012 0.00007 0.00006 0.00001 -0.00003 -0.00019 0.00011 0.00011 -0.00001 -0.00006 0.00014 -0.00008 0.00012 -0.00001 0.00000 -0.00006 -0.00002 -0.00004 0.00011 -0.00016 0.00005 -0.00008 0.00025 -0.00016 -0.00001 0.00010 0.00004 -0.00005 -0.00003 -0.00004 -0.00004 0.00020 -0.00016 -0.00002 -0.00003 0.00003 0.00002 0.00003 -0.00002 0.00004 -0.00021 -0.00057 -0.00014 -0.00079 -0.00036 0.00053 0.00006 0.00075 0.00029 0.00113 0.00058 0.00125 0.00070 0.00112 0.00057 -0.00068 -0.00068 -0.00074 -0.00073 -0.00073 -0.00079 -0.00084 -0.00084 -0.00090 -0.00030 0.00008 0.00018 0.00057 -0.00049 -0.00048 -0.00051 -0.00052 -0.00051 -0.00054 -0.00042 -0.00041 -0.00044 -0.00070 -0.00032 -0.00018 0.00020 0.00031 0.00030 0.00027 -0.00028 -0.00029 -0.00031 0.00063 0.00024 0.00024 -0.00015 -0.00005 0.00003 -0.00003 -0.00008 0.00001 -0.00001 -0.00003 0.00003 -0.00004 0.00004 0.00002 0.00000 -0.00004 0.00009 0.00001 -0.00002 0.00007 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00015 -0.00003 -0.00010 0.00008 0.00000 -0.00003 -0.00006 -0.00009 0.00011 0.00001 -0.00012 0.00011 -0.00026 0.00009 0.00009 -0.00005 -0.00003 0.00017 -0.00013 0.00001 0.00011 0.00006 -0.00010 0.00004 -0.00003 -0.00011 0.00001 0.00002 -0.00004 0.00017 0.00004 -0.00009 0.00005 0.00003 -0.00008 -0.00009 0.00001 0.00007 0.00007 -0.00003 0.00029 -0.00055 -0.00011 -0.00216 -0.00172 0.00024 0.00022 0.00184 0.00182 -0.00135 -0.00190 -0.00138 -0.00194 -0.00126 -0.00182 0.00054 0.00036 0.00068 0.00053 0.00036 0.00067 0.00049 0.00031 0.00063 -0.00006 -0.00032 0.00043 0.00017 0.00025 0.00033 0.00018 0.00034 0.00042 0.00027 0.00018 0.00025 0.00011 -0.00027 0.00037 -0.00025 0.00039 -0.00060 -0.00062 -0.00065 -0.00062 -0.00064 -0.00067 0.00021 -0.00044 0.00048 -0.00018 -0.00011 0.00000 0.00000 0.00004 0.00005 -0.00009 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00004 0.00003 -0.00001 0.00008 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00004 -0.00005 0.00009 -0.00002 -0.00022 0.00004 0.00002 0.00010 -0.00004 0.00002 0.00004 -0.00015 0.00008 0.00009 -0.00011 -0.00004 0.00013 -0.00002 -0.00014 0.00016 -0.00002 0.00015 -0.00012 -0.00004 -0.00001 0.00005 -0.00004 -0.00008 0.00013 -0.00001 0.00011 -0.00011 0.00001 -0.00012 -0.00006 0.00003 0.00010 0.00005 0.00001 0.00008 -0.00112 -0.00025 -0.00295 -0.00208 0.00077 0.00029 0.00259 0.00211 -0.00022 -0.00132 -0.00013 -0.00123 -0.00014 -0.00124 -0.00015 -0.00032 -0.00006 -0.00020 -0.00038 -0.00011 -0.00035 -0.00053 -0.00027 -0.00036 -0.00024 0.00061 0.00074 -0.00024 -0.00015 -0.00033 -0.00017 -0.00009 -0.00027 -0.00024 -0.00016 -0.00033 -0.00097 0.00005 -0.00043 0.00059 -0.00028 -0.00031 -0.00037 -0.00090 -0.00093 -0.00099 0.00084 -0.00020 0.00071 -0.00033 2.65387 2.65020 1.92594 2.25574 2.84494 2.93741 2.09013 2.10064 2.64858 2.93827 2.09089 2.08788 2.64892 2.84073 2.72466 2.05896 2.78282 2.09381 2.09278 2.05831 2.08322 2.09365 2.09384 1.93129 2.17947 2.17238 1.98432 1.88313 1.93604 1.90262 1.89823 1.85480 2.13543 1.86155 2.28608 1.93975 1.92565 1.91107 1.90608 1.91680 1.86293 1.86184 2.13078 2.29056 1.88463 2.18606 2.21250 1.97073 1.91910 1.91709 1.89400 1.89705 1.86250 1.88547 2.18462 2.21309 1.91394 1.96104 1.96129 1.87321 1.87336 1.87681 3.12507 3.14483 -3.12683 -0.00057 0.02549 -3.13143 0.00068 -3.13703 3.13159 -0.00612 1.20624 -1.91589 -2.96451 0.19654 -0.93955 2.22150 3.11830 -1.04784 0.99758 1.01681 3.13386 -1.10391 -0.99851 1.11854 -3.11923 0.00023 3.14077 3.12467 -0.01798 3.10954 0.99149 -1.05313 0.98106 -1.13699 3.10158 -1.05628 3.10886 1.06423 -0.00052 -3.14008 3.13670 -0.00286 -3.13847 -1.05681 1.06270 0.00807 2.08973 -2.07394 0.00018 3.13970 -3.14034 -0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000015 0.005868 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.158149e-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 1 1 1 2 3 3 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 4 6 16 11 4 5 12 13 7 8 14 15 9 10 9 17 11 18 19 20 21 22 23 1.4044 1.4024 1.0192 1.1937 1.5055 1.5545 1.1061 1.1116 1.4016 1.5549 1.1064 1.1049 1.4017 1.5032 1.4418 1.0896 1.4726 1.108 1.1075 1.0892 1.1024 1.1079 1.108 -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 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 4 4 6 4 4 4 5 5 12 1 1 3 3 3 3 8 8 14 1 1 9 4 4 9 5 5 5 11 11 18 6 6 7 6 6 6 21 21 22 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 6 16 16 5 12 13 12 13 13 3 7 7 8 14 15 14 15 15 9 10 10 9 17 17 11 18 19 18 19 19 7 20 20 21 22 23 22 23 23 110.6528 124.8721 124.4708 113.6881 107.8967 110.9394 109.0097 108.7595 106.2663 122.3533 106.6581 130.9805 111.1476 110.327 109.4908 109.2163 109.8274 106.7306 106.6765 122.0927 131.2302 107.9827 125.2434 126.7739 112.9168 109.9572 109.8388 108.5205 108.6973 106.7064 108.0299 125.1633 126.8068 109.6603 112.3658 112.3768 107.3253 107.33 107.5304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 2 11 8 22 -1 179.0529 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 6 6 16 16 4 4 16 16 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 1 1 3 3 3 3 3 14 14 14 15 15 15 1 1 10 10 1 1 1 9 9 9 4 4 17 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 4 4 4 4 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 3 7 3 7 9 10 9 10 1 7 1 7 1 7 8 14 15 8 14 15 8 14 15 9 17 9 17 11 18 19 11 18 19 11 18 19 7 20 7 20 21 22 23 21 22 23 6 20 6 -179.0901 -0.0185 1.6296 -179.2988 -0.0051 -179.7548 179.2787 -0.471 69.125 -109.6968 -169.8469 11.3313 -53.8241 127.354 178.6736 -60.0185 57.1601 58.2706 179.5785 -63.2429 -57.1901 64.1177 -178.7036 0.0341 179.9666 178.9953 -1.0722 178.1769 56.817 -60.3214 56.2208 -65.1391 177.7225 -60.5065 178.1336 60.9952 0.0261 -179.9162 179.7442 -0.1981 -179.8051 -60.5326 60.9096 0.5136 119.7861 -118.7717 -0.038 179.9031 -179.9692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:10,5,8,3,9,7,11,6,4,2,1/CRV:5.3,6.3,7.2,8.3,9.3,10.1/rA:23NN1CC3CC3C3CC3CC2HHHHHHHHHHHH/rB:;;s1s3;s3;s1;s4;s5;s6s7;s6;s2s8;s3;s3;s5;s5;s1;s7;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.535076 0.000000 2.535134 4.913768 0.000000 1.409308 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0.04952 -0.26130 1.02982 0.51085 -0.14756 0.04975 -0.08990 0.09230 0.07422 -0.62934 0.31407 0.40118 -0.24959 0.12999 -0.07030 0.01528 0.00961 0.00110 0.00197 0.00685 0.00111 -0.00159 0.00093 0.00204 -0.00089 0.00009 0.00022 -0.00003 0.00015 0.00046 0.00050 0.00051 0.00019 0.00044 0.00343 0.00041 0.00051 -0.01231 -0.00009 0.00022 0.00068 -0.00710 0.00752 -0.02042 0.01849 -0.00783 -0.01553 -0.02246 -0.01045 0.03844 0.00637 0.02881 -0.12642 -0.01580 -0.01781 -0.05826 0.02362 -0.02557 0.08998 -0.06429 -0.03259 -0.00092 0.00332 -0.00121 -0.02198 0.11964 -0.15367 0.00344 0.18782 -0.07827 0.03216 0.11514 -0.33235 -0.62693 -0.05273 -0.28131 -0.15582 0.88026 0.15446 0.11957 -0.49534 0.84171 0.14117 -0.97157 1.55028 0.00176 -0.37084 -0.00714 0.25564 -0.05699 -0.30631 -0.16264 0.21645 0.01324 0.06120 -0.04167 -0.01999 0.06071 0.37141 -0.05245 0.12797 0.11583 -0.04596 -0.09632 -0.26132 0.30179 -0.16868 -0.42136 -0.12267 0.33825 -0.12375 -0.42501 -0.09321 -0.05022 -0.01550 0.64901 0.28702 -0.27456 0.15976 -0.10824 0.15174 0.35563 -0.26351 -0.00798 -0.13462 -0.34452 0.18133 -0.38796 0.65552 -0.19440 0.67224 -0.48740 -0.29089 0.57336 0.17843 1.16769 -1.76827 -0.67257 0.46115 -0.76222 -0.11152 -0.34862 -0.25906 0.58673 -0.40452 -0.64172 0.31383 -0.26515 0.04596 -0.07627 -0.05231 -0.01716 -0.02285 -0.07944 -0.04687 0.06578 -0.04210 0.00970 0.00366 -0.01205 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15916 0.83111 0.82952 0.73919 1.00949 1.02023 1.08953 0.19784 0.21865 0.36389 1.16034 0.82968 0.94631 0.72398 0.95268 0.89828 0.90004 0.18380 0.19725 0.19802 1.17422 0.81419 0.71959 0.66880 0.87515 0.91920 0.89951 0.09024 0.23100 0.17214 1.17432 0.81414 0.75274 0.30396 0.88945 0.81274 0.87954 -0.07879 -0.05080 0.10430 1.17432 0.81422 0.72958 0.60524 0.82836 0.91736 0.90772 0.03356 0.19211 0.16502 1.17434 0.81424 0.75779 0.27435 0.81006 0.92018 0.84485 -0.07898 0.01386 0.11952 1.17430 0.81420 0.74594 0.51251 0.88155 0.91824 0.85326 0.09682 0.23458 0.21168 1.17422 0.81425 0.72603 0.63930 0.86794 0.91901 0.91263 0.06202 0.16479 0.14728 1.17430 0.81423 0.74696 0.49566 0.90741 0.87965 0.86377 0.18829 0.09134 0.25494 1.17414 0.81435 0.72226 0.71006 0.91272 0.91070 0.93311 0.20759 0.20383 0.23421 1.17460 0.81370 0.78392 0.30354 0.87374 0.83377 0.83547 0.17003 0.19140 0.18808 0.50968 0.26105 0.51203 0.27947 0.51301 0.26477 0.50961 0.24463 0.50472 0.20274 0.52320 0.21938 0.50219 0.25520 0.50174 0.24953 0.52291 0.22095 0.50920 0.24168 0.51117 0.25941 0.51143 0.25961 2.8737 0.3353 -2.9012 4.0973 -86.6338 -63.2919 -65.6871 -13.9444 9.1124 4.7360 -14.7629 8.5790 6.1839 -13.9444 9.1124 4.7360 141.1967 8.8089 0.4773 6.7483 36.6992 -27.9592 -1.8963 1.5036 1.2483 -0.6025 -3917.2524 -403.0949 -222.2668 -246.4178 189.1685 -13.8115 15.0836 -26.0012 11.5531 -649.4487 -592.2818 -104.3747 55.7624 4.9721 -4.0797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:10,5,8,3,9,7,11,6,4,2,1/CRV:5.3,6.3,7.2,8.3,9.3,10.1/rA:23NN1CC3CC3C3CC3CC2HHHHHHHHHHHH/rB:;;s1s3;s3;s1;s4;s5;s6s7;s6;s2s8;s3;s3;s5;s5;s1;s7;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.578951 0.000000 2.549845 5.014025 0.000000 1.404428 6.112664 1.505455 0.000000 3.245544 3.563362 1.554457 2.561853 0.000000 1.402426 7.778039 3.740629 2.308375 4.469032 0.000000 2.250628 7.138349 2.645421 1.401565 3.668553 2.301045 0.000000 4.673102 2.666133 2.564740 3.924351 1.554864 5.959188 5.003462 0.000000 2.249437 8.087436 3.784242 2.300209 4.672601 1.401748 1.441813 6.131526 0.000000 2.542951 8.726245 5.075724 3.737223 5.651859 1.503229 3.783685 7.129913 2.646163 0.000000 5.657559 1.193663 3.886306 5.082758 2.523725 6.903850 6.137190 1.472563 7.162396 7.949518 0.000000 3.423118 5.318636 1.106057 2.124417 2.181687 4.422711 2.772345 2.780369 4.133110 5.855456 4.164433 0.000000 2.841932 5.284284 1.111612 2.167537 2.182528 4.128145 3.390189 2.769823 4.381803 5.320506 4.137731 1.774210 0.000000 3.006708 3.595853 2.198970 2.831535 1.106441 4.263998 4.063739 2.185012 4.781429 5.218343 2.750947 3.102541 2.550283 0.000000 3.563279 3.651345 2.187041 2.796154 1.104865 4.553719 3.562894 2.191739 4.556683 5.768765 2.792309 2.532088 3.096102 1.774476 0.000000 1.019167 6.302834 2.826681 2.155889 3.261855 2.150218 3.233312 4.563116 3.230629 2.811516 5.439418 3.856959 2.839083 2.730515 3.780544 0.000000 3.303893 7.369319 3.027701 2.216742 4.045124 3.354913 1.089561 5.197710 2.268674 4.807600 6.355352 2.736318 3.842084 4.667181 3.804869 4.253109 0.000000 4.825594 3.198373 2.784424 4.206228 2.195751 6.192782 5.412466 1.108004 6.495860 7.291338 2.105387 3.091473 2.526939 2.557053 3.107197 4.563745 5.687027 0.000000 5.209589 3.202331 2.810534 4.210138 2.193818 6.414244 5.076535 1.107457 6.355866 7.708710 2.107242 2.569529 3.120155 3.101342 2.535872 5.273933 5.037147 1.777532 0.000000 3.301875 9.046115 4.807599 3.353954 5.684599 2.215825 2.268694 7.137333 1.089213 3.029324 8.146265 5.038477 5.425736 5.819982 5.463316 4.248697 2.746655 7.544169 7.296073 0.000000 3.437512 9.628998 5.880836 4.445168 6.513068 2.142441 4.160000 8.024234 2.798057 1.102396 8.856129 6.547202 6.206219 6.163674 6.513087 3.859448 5.066575 8.248157 8.527252 2.759654 0.000000 2.896915 8.408050 5.374896 4.164588 5.651912 2.180512 4.383306 7.123516 3.368858 1.107912 7.755775 6.249846 5.659807 5.054217 5.716485 2.925427 5.418865 7.331202 7.807093 3.792088 1.780500 0.000000 2.899547 9.140280 5.381712 4.163693 6.068890 2.180733 4.379286 7.451528 3.364115 1.108023 8.329277 6.199513 5.400507 5.585419 6.364943 2.925658 5.413393 7.449890 8.069324 3.784891 1.780642 1.787376 0.000000 2.7954669 0.3983700 0.3696427 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3783 LenP2D= 13137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.97D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -458.778193956216 -458.823267335440 -0.045073379224 -458.937375990018 -0.114108654578 -458.515573196646 0.421802793372 -458.965525887283 -0.449952690637 -459.008583414715 -0.043057527432 -459.008900757117 -0.000317342403 -459.008924939180 -0.000024182062 -459.008931111766 -0.000006172586 -459.008907202386 0.000023909379 -459.008907303269 -0.000000100882 -459.008907286890 0.000000016379 -459.008907321355 -0.000000034465 -459.008907324583 -0.000000003228 -459.008907324916 -0.000000000333 -459.008907324943 -0.000000000027 -459.008907324941 0.000000000003 -459.008907325 17 4.570185756292e+02 -2.149893274517e+03 6.921104531113e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13058752e+00 1.31901075e-01 -1.14143227e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008730932 0.025838216 0.019040614 -0.058866038 -0.044042152 0.044767265 -0.002045830 0.006202459 -0.004184123 0.004553108 -0.001263173 -0.005934330 0.000598833 -0.002115728 0.005044672 -0.004971192 0.000256342 -0.001934634 0.000820163 -0.006358475 -0.003103550 -0.000402376 0.007791124 -0.009321318 -0.005294369 -0.004461370 -0.004274270 0.009934591 -0.007086278 0.001217148 0.046514686 0.039550619 -0.041204908 0.000126448 -0.003482469 0.001859066 -0.001609592 -0.001749282 -0.000361985 -0.000870183 0.000500202 -0.001350573 -0.000321243 0.000521111 -0.003327406 -0.004437236 -0.013316745 -0.009951415 -0.005959769 0.012491933 0.003126537 -0.000010492 -0.000349247 0.004602493 0.000834257 -0.004951586 0.001153381 0.011822709 0.002568676 0.007339690 -0.000040961 0.001314488 0.000700387 -0.001077455 -0.005548794 0.001108659 0.001971008 -0.002309872 -0.005011400 0.058866038 0.014931538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -459.015833082442 -459.015857455443 -0.000024373000 -459.015857489326 -0.000000033883 -459.015857534152 -0.000000044826 -459.015857555860 -0.000000021708 -459.015857556855 -0.000000000995 -459.015857556996 -0.000000000141 -459.015857557024 -0.000000000028 -459.015857557 8 4.565761606423e+02 -2.137749606212e+03 6.862788549648e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 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 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 -14.036236 -14.014148 -9.951507 -9.950261 -9.927205 -9.926382 -9.922197 -9.919303 -9.901079 -9.882214 -9.880521 -0.889223 -0.837133 -0.752637 -0.704049 -0.698517 -0.667297 -0.602422 -0.557790 -0.530234 -0.510758 -0.475330 -0.448127 -0.432688 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31.482919 31.500141 22.045093 22.047984 15.957469 15.949443 15.957681 15.956719 15.958370 15.957211 15.956484 15.955771 15.955998 1.819224 2.206781 1.419702 1.526802 1.666016 1.446349 1.580792 1.449108 1.446616 1.415927 1.317898 0.933353 1.341557 1.164814 1.123066 1.032535 1.244912 1.229036 1.302773 1.261117 1.343479 1.282641 1.340791 1.245464 1.903844 1.410089 1.498347 1.351003 1.285820 1.735558 1.715294 1.718753 1.470402 1.198775 1.210789 0.982523 1.152202 1.200811 1.077700 1.241474 0.992619 1.085997 1.226619 1.326739 1.140098 1.375356 1.024730 1.248280 1.481780 1.321661 1.531558 1.240333 1.218085 1.524470 1.418220 1.343367 1.661038 1.163854 1.438290 1.377018 1.586630 1.531508 2.110986 1.417615 1.738596 1.659213 1.815794 1.702349 1.803810 1.736247 2.024009 1.695853 1.619646 2.071856 1.959710 1.792681 2.074514 1.730318 2.617836 1.917588 2.127619 2.597447 1.965150 3.061276 2.021078 2.188708 2.112515 2.989556 3.075104 3.481512 2.958586 3.038300 3.002847 3.035390 3.236004 3.130187 3.033190 2.515521 2.770401 2.610564 2.546146 2.574585 2.696851 2.909348 2.657887 2.657381 2.657743 3.316628 3.199221 2.820906 3.004010 3.692874 57.410297 57.413280 57.412837 57.411035 57.403308 57.379816 57.383754 57.384329 57.384257 80.061245 80.073438 4.565761606423D+02 PT1083.800S Sat Mar 3 05:59:44 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 23 N N C C C C C C C C C H H H H H H H H H H H H -0.458598 0.009611 -0.564040 0.398385 -0.367481 0.349776 -0.443059 -0.427487 -0.416565 -0.822964 -0.168259 0.229270 0.208498 0.222219 0.245770 0.292537 0.257421 0.242608 0.248723 0.256133 0.249126 0.229412 0.228963 0.00000 -9.92638 -9.92220 -9.91930 -9.90108 -9.88221 -9.88052 -0.88922 -0.83713 -0.75264 -0.70405 -0.69852 -0.66730 -0.60242 -0.55779 -0.53023 -0.51076 -0.47533 -0.44813 -0.43269 -0.40026 -0.39014 -0.38262 -0.37853 -0.36924 -0.35121 -0.34107 -0.33438 -0.32245 -0.31970 -0.30890 -0.29986 -0.28886 -0.28808 -0.20977 -0.17312 -0.01731 -0.00975 0.00557 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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 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 -14.03624 -14.01415 -9.95151 -9.95026 -9.92721 -9.92638 -9.92220 -9.91930 -9.90108 -9.88221 -9.88052 -0.88922 -0.83713 -0.75264 -0.70405 -0.69852 -0.66730 -0.60242 -0.55779 -0.53023 -0.51076 -0.47533 -0.44813 -0.43269 -0.40026 -0.39014 -0.38262 -0.37853 -0.36924 -0.35121 -0.34107 -0.33438 -0.32245 -0.31970 -0.30890 -0.29986 -0.28886 -0.28808 -0.20977 -0.17312 -0.01731 -0.00975 0.00557 0.04476 0.04763 0.06072 0.08130 0.09955 0.10848 0.11753 0.12705 0.13993 0.14336 0.14894 0.15560 0.16081 0.17041 0.17818 0.18341 0.19543 0.20006 0.20915 0.22126 0.22930 0.24286 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15917 0.83110 0.82915 0.74583 1.00745 1.00811 1.09757 0.19155 0.20247 0.38627 1.16044 0.82963 0.95319 0.74966 0.93956 0.89873 0.87121 0.19480 0.20688 0.21454 1.17424 0.81420 0.71944 0.67183 0.86348 0.91527 0.90227 0.08871 0.21629 0.17912 1.17434 0.81418 0.75260 0.31571 0.89002 0.80843 0.87493 -0.07799 -0.08252 0.13051 1.17434 0.81424 0.72896 0.61364 0.81973 0.91073 0.91294 0.04243 0.17101 0.17839 1.17437 0.81426 0.75732 0.29275 0.80030 0.92025 0.84344 -0.07404 -0.00853 0.14319 1.17433 0.81422 0.74494 0.53012 0.87493 0.91800 0.83953 0.09046 0.22482 0.22911 1.17425 0.81425 0.72763 0.63948 0.85750 0.91272 0.91941 0.06209 0.15692 0.15240 1.17434 0.81426 0.74580 0.50952 0.90454 0.87605 0.85131 0.19147 0.06931 0.26377 1.17418 0.81437 0.72125 0.71932 0.90947 0.89922 0.92847 0.21451 0.19974 0.23021 1.17467 0.81376 0.78825 0.33194 0.86135 0.82713 0.80844 0.16604 0.18603 0.19702 0.51190 0.25923 0.51089 0.28445 0.51375 0.27423 0.51134 0.24425 0.49675 0.20776 0.51489 0.23953 0.50474 0.25106 0.50483 0.24388 0.51458 0.24068 0.50869 0.24331 0.50790 0.26391 0.50807 0.26447 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 N N C C C C C C C C C H H H H H H H H H H H H -0.458665 -0.018632 -0.544841 0.399790 -0.366385 0.336686 -0.440455 -0.416660 -0.400360 -0.810732 -0.154645 0.228872 0.204661 0.212013 0.244408 0.295489 0.245579 0.244201 0.251286 0.244739 0.248004 0.228183 0.227463 0.00000 1.10672856e+00 1.75826309e-01 -1.00153939e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8130 0.4469 -2.5457 3.8201 -87.5470 -63.8432 -66.2969 -15.4788 8.0477 4.1780 -14.9846 8.7191 6.2655 -15.4788 8.0477 4.1780 149.1858 11.9024 4.0434 11.5949 44.4657 -19.9680 -6.1393 0.7484 2.6012 -0.6064 -4056.7082 -453.3353 -196.2587 -325.9742 141.4553 -56.9354 19.1681 -51.0138 10.8507 -691.5266 -599.8472 -111.2473 53.9796 -1.5472 -16.2931 0 -459.0158576 9.78E-9 3.021E-5 -11.1406814,6.4824596,4.6582219,-11.5080826,5.9832579,3.1062307 C01 [X(C9H12N2)] 1.1067286 0.1758263 -1.0015394 @ -0.000004786 0.000032958 -0.000018417 0.000036041 0.000028049 -0.000025960 -0.000006101 0.000028376 -0.000030985 0.000000140 -0.000014493 -0.000010834 0.000032799 -0.000034835 0.000046384 0.000042845 0.000029762 -0.000080631 0.000038729 0.000014233 -0.000017994 0.000005424 0.000045247 -0.000053300 -0.000069312 -0.000024026 0.000113794 0.000043187 -0.000031242 -0.000028746 -0.000060145 -0.000037213 0.000034878 -0.000004424 -0.000008510 0.000006908 0.000006849 -0.000008808 0.000006583 -0.000005378 0.000009081 -0.000008297 -0.000008045 0.000003914 -0.000012478 -0.000015333 -0.000009323 0.000070565 0.000002800 -0.000014296 -0.000013394 0.000004761 -0.000011436 0.000006774 -0.000003081 -0.000005999 0.000011050 -0.000009894 -0.000012777 -0.000006695 -0.000007660 0.000001329 -0.000003793 -0.000004977 0.000017429 0.000006241 -0.000014439 0.000002578 0.000008344 136.1097 AuxInfo=1/0/N:10,5,8,3,9,7,11,6,4,2,1/CRV:5.3,6.3,7.2,8.3,9.3,10.1/rA:23NN1CC3CC3C3CC3CC2HHHHHHHHHHHH/rB:;;s1s3;s3;s1;s4;s5;s6s7;s6;s2s8;s3;s3;s5;s5;s1;s7;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000266969 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:10,5,8,3,9,7,11,6,4,2,1/CRV:5.3,6.3,7.2,8.3,9.3,10.1/rA:23NN1CC3CC3C3CC3CC2HHHHHHHHHHHH/rB:;;s1s3;s3;s1;s4;s5;s6s7;s6;s2s8;s3;s3;s5;s5;s1;s7;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22426.inp" -scrdir="/scratch/" chk=000266969-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 000266969 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000123 0.000033 0.010542 0.003394 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.926990e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 535.8787620697 134 312 134 40 40 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 23 23 23 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 0 136.1097 AuxInfo=1/0/N:10,5,8,3,9,7,11,6,4,2,1/CRV:5.3,6.3,7.2,8.3,9.3,10.1/rA:23NN1CC3CC3C3CC3CC2HHHHHHHHHHHH/rB:;;s1s3;s3;s1;s4;s5;s6s7;s6;s2s8;s3;s3;s5;s5;s1;s7;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.578950 0.000000 2.549844 5.014025 0.000000 1.404428 6.112664 1.505455 0.000000 3.245544 3.563361 1.554457 2.561853 0.000000 1.402426 7.778038 3.740628 2.308375 4.469032 0.000000 2.250627 7.138348 2.645421 1.401565 3.668553 2.301044 0.000000 4.673102 2.666134 2.564740 3.924350 1.554864 5.959188 5.003462 0.000000 2.249436 8.087435 3.784241 2.300209 4.672600 1.401748 1.441812 6.131525 0.000000 2.542951 8.726245 5.075724 3.737223 5.651859 1.503229 3.783685 7.129913 2.646163 0.000000 5.657559 1.193663 3.886306 5.082758 2.523724 6.903849 6.137190 1.472564 7.162396 7.949518 0.000000 3.423117 5.318636 1.106057 2.124417 2.181687 4.422711 2.772345 2.780369 4.133110 5.855455 4.164433 0.000000 2.841932 5.284284 1.111612 2.167537 2.182528 4.128145 3.390189 2.769822 4.381803 5.320506 4.137730 1.774209 0.000000 3.006708 3.595853 2.198971 2.831535 1.106441 4.263998 4.063739 2.185013 4.781428 5.218342 2.750947 3.102541 2.550283 0.000000 3.563279 3.651345 2.187041 2.796154 1.104866 4.553719 3.562894 2.191739 4.556682 5.768765 2.792309 2.532088 3.096101 1.774477 0.000000 1.019168 6.302833 2.826681 2.155889 3.261855 2.150218 3.233313 4.563115 3.230629 2.811516 5.439417 3.856959 2.839083 2.730515 3.780544 0.000000 3.303892 7.369318 3.027700 2.216742 4.045124 3.354913 1.089561 5.197709 2.268674 4.807599 6.355351 2.736318 3.842084 4.667181 3.804868 4.253108 0.000000 4.825594 3.198373 2.784424 4.206228 2.195751 6.192782 5.412467 1.108005 6.495860 7.291337 2.105387 3.091474 2.526939 2.557053 3.107198 4.563745 5.687026 0.000000 5.209589 3.202332 2.810534 4.210138 2.193818 6.414244 5.076535 1.107457 6.355866 7.708709 2.107242 2.569529 3.120155 3.101342 2.535873 5.273933 5.037147 1.777532 0.000000 3.301876 9.046115 4.807599 3.353954 5.684600 2.215826 2.268694 7.137333 1.089215 3.029325 8.146265 5.038478 5.425737 5.819983 5.463316 4.248698 2.746656 7.544170 7.296073 0.000000 3.437513 9.628998 5.880837 4.445168 6.513068 2.142441 4.160000 8.024234 2.798057 1.102397 8.856129 6.547202 6.206219 6.163674 6.513087 3.859448 5.066575 8.248157 8.527253 2.759654 0.000000 2.896915 8.408049 5.374896 4.164588 5.651913 2.180513 4.383306 7.123516 3.368858 1.107912 7.755775 6.249846 5.659808 5.054216 5.716485 2.925428 5.418865 7.331202 7.807094 3.792089 1.780501 0.000000 2.899548 9.140280 5.381712 4.163693 6.068890 2.180733 4.379286 7.451528 3.364115 1.108023 8.329277 6.199513 5.400507 5.585419 6.364943 2.925659 5.413392 7.449890 8.069324 3.784891 1.780642 1.787377 0.000000 C9H12N2 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 0 136.1097 AuxInfo=1/0/N:10,5,8,3,9,7,11,6,4,2,1/CRV:5.3,6.3,7.2,8.3,9.3,10.1/rA:23NN1CC3CC3C3CC3CC2HHHHHHHHHHHH/rB:;;s1s3;s3;s1;s4;s5;s6s7;s6;s2s8;s3;s3;s5;s5;s1;s7;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7954671 0.3983700 0.3696428 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3783 LenP2D= 13137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.97D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -458.798222454761 -458.830174386203 -0.031951931443 -458.925650317081 -0.095475930878 -458.605454110719 0.320196206362 -458.989953675540 -0.384499564820 -459.015154036061 -0.025200360521 -459.015796605895 -0.000642569835 -459.015833336315 -0.000036730420 -459.015838905944 -0.000005569629 -459.015857251034 -0.000018345090 -459.015857269736 -0.000000018701 -459.015857334867 -0.000000065131 -459.015857371587 -0.000000036720 -459.015857388568 -0.000000016981 -459.015857389580 -0.000000001012 -459.015857389622 -0.000000000042 -459.015857389617 0.000000000005 -459.015857390 17 4.565761675637e+02 -2.137749669422e+03 6.862788823989e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147499. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 1.84D+02 7.15D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 9.10D+01 3.08D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 3.34D-01 7.43D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 1.64D-04 1.31D-03. 34 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 1.66D-08 3.87D-05. 3 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 1.45D-12 1.57D-07. 1 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 4.13D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 314 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.719 -0.129 100.263 -4.373 4.103 75.965 212.186 -10.705 186.820 -7.644 11.601 133.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645.500S Sat Mar 3 06:02:33 2018 -14.03624 -14.01415 -9.95151 -9.95026 -9.92720 -9.92638 -9.92220 -9.91930 -9.90108 -9.88222 -9.88052 -0.88923 -0.83713 -0.75264 -0.70405 -0.69852 -0.66730 -0.60242 -0.55779 -0.53023 -0.51076 -0.47533 -0.44813 -0.43269 -0.40026 -0.39013 -0.38262 -0.37853 -0.36924 -0.35121 -0.34107 -0.33438 -0.32245 -0.31970 -0.30890 -0.29986 -0.28886 -0.28808 -0.20977 -0.17312 -0.01731 -0.00975 0.00557 0.04477 0.04764 0.06072 0.08130 0.09955 0.10848 0.11753 0.12705 0.13993 0.14336 0.14893 0.15560 0.16082 0.17041 0.17817 0.18341 0.19543 0.20008 0.20915 0.22126 0.22930 0.24286 0.24633 0.25131 0.26357 0.27639 0.28574 0.29705 0.33078 0.33569 0.34529 0.35318 0.35401 0.37817 0.37939 0.38469 0.39950 0.40592 0.41922 0.44199 0.44393 0.44673 0.45725 0.46950 0.49678 0.51164 0.54315 0.55599 0.59279 0.62794 0.63194 0.64214 0.66799 0.68806 0.71072 0.78874 0.81429 0.82819 0.83798 0.87022 0.90929 0.93644 0.94955 0.97586 0.98550 1.01770 1.05231 1.05787 1.07571 1.10318 1.11324 1.13387 1.18400 1.20789 1.23931 1.28675 1.32141 1.36769 1.41013 1.45857 22.37925 22.44137 22.49539 22.56626 22.60253 22.63389 22.64545 22.67697 22.75293 31.48292 31.50014 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 N N C C C C C C C C C H H H H H H H H H H H H -0.458813 -0.018636 -0.544773 0.399891 -0.366407 0.336827 -0.440489 -0.416678 -0.400427 -0.810770 -0.154637 0.228866 0.204627 0.212008 0.244410 0.295498 0.245585 0.244204 0.251291 0.244758 0.248010 0.228187 0.227470 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.163316 -0.018636 -0.111281 0.399891 0.090011 0.336827 -0.194904 0.078817 -0.155669 -0.107103 -0.154637 0.00000 1.07280021e+00 -2.09294304e-01 1.03158065e+00 1.41719320e+02 -1.29173290e-01 1.00263205e+02 -4.37319722e+00 4.10264685e+00 7.59654036e+01 -4.8378 -0.0004 0.0002 0.0006 3.4200 12.0223 32.8111 58.5215 69.1526 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 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 32.5599 58.4913 69.1517 91.3168 101.2813 149.6272 222.6905 259.3962 270.0597 347.4719 371.1600 387.4287 527.6248 555.3373 611.3247 624.7595 654.9801 724.0501 731.5848 778.0352 826.1875 844.8950 930.5397 959.5566 976.0089 996.5781 1019.1790 1037.6961 1038.9953 1043.3263 1051.9447 1135.6831 1190.3662 1242.7378 1248.3408 1269.9576 1279.8577 1292.5651 1317.6305 1344.7656 1393.7999 1402.1357 1414.6023 1447.8126 1463.1895 1468.6537 1478.3807 1480.0286 1530.6274 1597.8026 2197.0684 2948.3862 2962.2926 2984.6268 3003.2549 3029.6543 3030.8703 3037.7076 3075.8921 3092.9504 3201.1175 3221.8912 3586.7596 3.5674 4.7170 2.2435 2.2994 1.1563 5.1235 3.1422 3.0425 3.9099 4.2544 3.4642 2.6783 5.3152 1.3162 3.8609 3.1178 3.6692 3.9758 1.1307 1.2216 1.3718 1.3855 5.1562 1.8715 3.1236 2.4650 5.1274 1.7608 2.3058 1.4552 1.5131 1.1906 1.4586 1.3433 1.3318 1.3241 2.1614 1.2707 1.5334 1.4838 2.7321 1.6104 2.3440 1.0835 1.0905 1.0443 1.1395 1.1377 6.2657 4.2411 12.4284 1.0667 1.0393 1.0587 1.0624 1.0983 1.0921 1.0992 1.1042 1.0951 1.0929 1.1038 1.0803 0.0022 0.0095 0.0063 0.0113 0.0070 0.0676 0.0918 0.1206 0.1680 0.3026 0.2812 0.2369 0.8718 0.2392 0.8501 0.7170 0.9274 1.2280 0.3566 0.4357 0.5517 0.5827 2.6306 1.0152 1.7531 1.4424 3.1380 1.1171 1.4665 0.9333 0.9865 0.9047 1.2177 1.2223 1.2228 1.2582 2.0860 1.2508 1.5686 1.5810 3.1271 1.8654 2.7636 1.3381 1.3755 1.3271 1.4674 1.4684 8.6489 6.3793 35.3471 5.4631 5.3732 5.5564 5.6459 5.9396 5.9107 5.9759 6.1552 6.1723 6.5986 6.7512 8.1880 5.9982 2.8671 1.2882 2.3011 0.2080 4.9514 2.1220 1.1671 0.7675 0.4011 0.5554 0.4868 12.9427 40.2620 3.8979 5.9455 15.7005 4.8883 5.1215 101.9037 0.1689 0.0578 0.4990 3.9493 1.9338 0.4603 3.9913 8.0068 2.3151 4.8939 15.4355 0.6994 19.6182 1.0624 3.4944 5.2915 6.5618 0.9621 14.6708 1.8698 19.5172 11.8845 5.0152 5.9377 0.2586 15.5048 11.5071 12.1268 9.2409 16.0751 20.5059 51.6152 61.6552 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