Gaussian 09 GINC-KIMIK2132 CBGUSER 000039437 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 265.0101699999999 0 1 AuxInfo=1/0/N:10,11,8,9,6,5,7,12,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.2/rA:22IN2NNC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s5;s1s5;s5;s7;s8;s9s10;s2s3s4;s6;s6;s8;s9;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21265.inp" -scrdir="/scratch/" chk=000039437.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000039437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 7 6 12 12 19 20 12 21 22 6 7 8 13 14 9 10 15 11 16 11 17 18 2.0923 1.4668 1.2953 1.375 1.0142 1.0142 1.3771 1.0144 1.0136 1.4952 1.395 1.3949 1.0999 1.0949 1.3949 1.3949 1.0869 1.3949 1.0872 1.3948 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 12 19 12 12 21 6 6 7 2 2 2 5 5 13 1 1 5 5 5 10 7 7 11 8 8 11 9 9 10 2 2 3 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 19 20 20 21 22 22 7 8 8 5 13 14 13 14 14 5 9 9 10 15 15 11 16 16 11 17 17 10 18 18 3 4 4 116.6264 121.0862 121.5407 117.373 120.9423 122.4064 116.6494 122.377 117.6305 119.9925 112.136 108.7001 111.8795 108.0777 111.231 104.424 121.9613 118.0395 119.9992 120.0002 121.0091 118.9903 120.0049 121.3773 118.6178 120.0085 120.0055 119.9859 119.9947 120.0162 119.9891 120.1885 127.9908 111.8208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 12 12 12 6 6 19 19 20 20 21 21 22 22 7 7 7 8 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 15 15 7 7 16 16 8 8 17 17 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 12 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 13 14 3 4 2 4 2 4 2 3 2 3 2 13 14 2 13 14 1 9 1 9 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 -177.2657 63.3042 -51.4874 179.997 0.005 0.0058 179.9991 179.9918 -0.015 179.915 -0.0776 -0.6128 179.3946 89.9218 -150.2841 -36.2096 -89.9998 29.7943 143.8688 -0.0236 -179.9163 179.8962 0.0035 179.921 0.149 -0.0025 -179.7746 -179.8991 0.0738 -0.0022 179.9707 0.0003 -179.9373 179.7769 -0.1606 0.0 179.9754 -179.9737 0.0017 0.001 -179.9744 179.9385 -0.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 109 132 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= 4186 NPrTT= 20973 LenC2= 3941 LenP2D= 13754. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 8.31D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00451 0.00778 0.00883 0.01474 0.01631 0.02087 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02171 0.02334 0.02488 0.02689 0.03269 0.07482 0.07771 0.11145 0.12402 0.14079 0.15424 0.15795 0.15949 0.15978 0.16000 0.16006 0.16018 0.16150 0.21242 0.21967 0.22062 0.22898 0.24527 0.25188 0.25798 0.28415 0.30090 0.33623 0.34384 0.34671 0.35143 0.35182 0.35273 0.35367 0.40257 0.42279 0.44010 0.44730 0.45270 0.45522 0.46046 0.46188 0.46532 0.47193 0.48819 0.51275 0.53643 0.72037 RFO step: Lambda=-3.43938295D-07. 1 2 3 0.00232375 0.00000544 0.00000000 0.00000498 0.00000186 0.00000186 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 4.09845 2.78872 2.48524 2.64802 1.92486 1.92508 2.65867 1.92556 1.92134 2.88368 2.67674 2.68384 2.09769 2.11237 2.66831 2.66639 2.07207 2.67182 2.06675 2.66887 2.06986 2.07001 2.10068 2.00602 2.08717 2.06292 2.07790 2.07793 2.04392 2.15807 2.08309 2.04194 1.92334 1.91099 1.98714 1.88194 1.88739 1.86955 2.10950 2.04092 2.13277 2.12734 2.06204 2.09371 2.08395 2.10137 2.09787 2.08918 2.09497 2.09904 2.09118 2.08534 2.10666 2.07792 2.23362 1.97164 -2.47784 1.73814 -0.35385 2.96580 -0.17091 -0.08566 3.05175 2.52670 -0.61907 2.60949 -0.52747 -0.09266 3.05357 1.39370 -2.80454 -0.78847 -1.73354 0.35140 2.36748 0.01722 -3.12266 -3.13841 0.00490 3.12266 -0.00451 -0.00552 -3.13270 3.14149 0.00144 -0.00175 3.14138 0.00301 -3.13734 3.12993 -0.01042 -0.00099 3.14154 3.13907 -0.00158 0.00037 3.14101 3.14072 -0.00182 -0.00002 0.00011 0.00010 0.00002 0.00002 0.00005 -0.00013 -0.00002 -0.00005 0.00002 0.00008 0.00000 -0.00002 0.00000 0.00005 0.00007 -0.00001 0.00002 0.00003 0.00004 0.00002 0.00001 0.00000 0.00004 0.00001 -0.00006 0.00000 0.00006 -0.00001 -0.00006 0.00001 0.00005 -0.00007 -0.00001 0.00003 0.00003 0.00003 0.00000 0.00001 0.00004 -0.00006 -0.00002 0.00002 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00007 -0.00008 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00040 0.00013 -0.00007 -0.00006 0.00004 -0.00025 0.00002 0.00000 -0.00005 0.00011 0.00000 -0.00002 -0.00008 0.00009 0.00009 -0.00003 0.00000 0.00005 0.00009 0.00004 0.00001 0.00022 0.00018 0.00005 -0.00082 0.00015 0.00092 0.00005 -0.00035 0.00004 0.00030 -0.00047 -0.00012 -0.00002 0.00043 0.00008 0.00015 -0.00008 0.00036 -0.00028 -0.00016 0.00018 -0.00001 0.00009 0.00009 -0.00018 -0.00002 0.00008 -0.00006 0.00006 0.00007 -0.00013 0.00015 0.00013 -0.00028 0.00354 0.00337 0.00328 -0.00199 -0.00147 -0.00150 -0.00194 -0.00287 -0.00331 0.00026 0.00075 -0.00249 -0.00200 -0.00113 -0.00129 -0.00085 -0.00082 -0.00097 -0.00054 -0.00037 0.00018 -0.00068 -0.00013 -0.00017 -0.00029 0.00013 0.00001 0.00055 0.00042 0.00002 -0.00011 -0.00002 -0.00008 0.00011 0.00005 0.00010 -0.00005 0.00023 0.00008 -0.00010 0.00005 -0.00004 0.00011 -0.00012 0.00026 0.00008 0.00018 0.00014 0.00014 -0.00024 -0.00010 -0.00016 0.00002 0.00007 -0.00001 -0.00008 0.00000 0.00002 0.00007 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 -0.00056 -0.00019 -0.00037 -0.00033 0.00039 0.00050 0.00068 -0.00007 0.00004 0.00003 -0.00021 -0.00014 -0.00007 -0.00009 0.00036 0.00016 0.00006 0.00001 -0.00007 0.00001 -0.00004 0.00003 0.00005 -0.00001 -0.00004 -0.00002 0.00006 -0.00004 -0.00001 0.00002 -0.00001 -0.00024 0.00004 0.00021 -0.00155 -0.00122 -0.00128 0.00017 -0.00061 -0.00005 0.00062 -0.00186 -0.00119 0.00132 0.00059 -0.00277 -0.00351 -0.00008 -0.00043 -0.00010 -0.00040 -0.00075 -0.00042 0.00010 -0.00020 0.00042 0.00012 0.00010 0.00024 -0.00020 -0.00006 -0.00024 -0.00014 0.00004 0.00015 0.00012 0.00018 -0.00003 0.00003 -0.00013 0.00002 -0.00024 -0.00008 0.00005 -0.00010 -0.00001 -0.00016 -0.00032 0.00066 0.00021 0.00011 0.00008 0.00019 -0.00048 -0.00008 -0.00016 -0.00003 0.00018 -0.00001 -0.00010 -0.00008 0.00011 0.00017 -0.00004 0.00002 0.00009 0.00011 0.00006 0.00003 -0.00034 -0.00001 -0.00033 -0.00115 0.00053 0.00141 0.00072 -0.00041 0.00008 0.00033 -0.00068 -0.00026 -0.00009 0.00034 0.00044 0.00031 -0.00002 0.00036 -0.00034 -0.00016 0.00014 0.00002 0.00014 0.00007 -0.00022 -0.00004 0.00014 -0.00010 0.00005 0.00008 -0.00014 -0.00009 0.00017 -0.00007 0.00199 0.00214 0.00199 -0.00182 -0.00208 -0.00155 -0.00133 -0.00473 -0.00450 0.00159 0.00134 -0.00527 -0.00551 -0.00121 -0.00172 -0.00096 -0.00122 -0.00172 -0.00096 -0.00027 -0.00002 -0.00026 -0.00001 -0.00007 -0.00005 -0.00007 -0.00005 0.00030 0.00029 0.00006 0.00005 0.00010 0.00010 0.00008 0.00008 -0.00003 -0.00002 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00006 4.09813 2.78938 2.48545 2.64813 1.92495 1.92527 2.65818 1.92548 1.92118 2.88365 2.67692 2.68383 2.09759 2.11228 2.66842 2.66656 2.07203 2.67183 2.06683 2.66898 2.06992 2.07004 2.10035 2.00601 2.08685 2.06177 2.07843 2.07934 2.04464 2.15766 2.08317 2.04228 1.92266 1.91073 1.98705 1.88228 1.88783 1.86986 2.10948 2.04128 2.13243 2.12719 2.06218 2.09373 2.08409 2.10144 2.09765 2.08914 2.09511 2.09894 2.09124 2.08542 2.10652 2.07783 2.23379 1.97157 -2.47585 1.74028 -0.35185 2.96397 -0.17299 -0.08721 3.05042 2.52197 -0.62358 2.61107 -0.52613 -0.09793 3.04805 1.39249 -2.80626 -0.78942 -1.73476 0.34968 2.36651 0.01695 -3.12268 -3.13867 0.00488 3.12260 -0.00456 -0.00559 -3.13275 -3.14139 0.00172 -0.00169 3.14143 0.00311 -3.13724 3.13001 -0.01034 -0.00102 3.14152 3.13906 -0.00159 0.00032 3.14096 3.14067 -0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000034 0.008106 0.002325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.498456e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 7 6 12 12 19 20 12 21 22 6 7 8 13 14 9 10 15 11 16 11 17 18 2.1688 1.4757 1.3151 1.4013 1.0186 1.0187 1.4069 1.019 1.0167 1.526 1.4165 1.4202 1.1101 1.1178 1.412 1.411 1.0965 1.4139 1.0937 1.4123 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 12 12 19 12 12 21 6 6 7 2 2 2 5 5 13 1 1 5 5 5 10 7 7 11 8 8 11 9 9 10 2 2 3 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 19 20 20 21 22 22 7 8 8 5 13 14 13 14 14 5 9 9 10 15 15 11 16 16 11 17 17 10 18 18 3 4 4 120.3604 114.9367 119.5863 118.1967 119.0547 119.0565 117.1081 123.6482 119.3523 116.9947 110.1992 109.4919 113.8547 107.8275 108.1397 107.1175 120.8655 116.9359 122.1986 121.8876 118.1464 119.9608 119.4014 120.3994 120.1992 119.701 120.0331 120.2659 119.816 119.4812 120.7028 119.056 127.977 112.9665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 12 12 12 6 6 19 19 20 20 21 21 22 22 7 7 7 8 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 15 15 7 7 16 16 8 8 17 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 12 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 13 14 3 4 2 4 2 4 2 3 2 3 2 13 14 2 13 14 1 9 1 9 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 -141.9699 99.5879 -20.2739 169.9276 -9.7926 -4.908 174.8525 144.7693 -35.4703 149.5127 -30.2217 -5.3091 174.9565 79.8532 -160.6884 -45.1759 -99.3245 20.1339 135.6464 0.9867 -178.9151 -179.8176 0.2805 178.9154 -0.2585 -0.3164 -179.4903 -180.0059 0.0823 -0.1004 179.9878 0.1725 -179.7565 179.3317 -0.5972 -0.0566 179.9972 179.8553 -0.0908 0.0212 179.9667 179.95 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.0101699999999 AuxInfo=1/0/N:10,11,8,9,6,5,7,12,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.2/rA:22IN2NNC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s5;s1s5;s5;s7;s8;s9s10;s2s3s4;s6;s6;s8;s9;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.845640 0.000000 5.526434 2.315116 0.000000 5.075997 2.402110 2.279220 0.000000 3.068177 2.457650 4.771755 4.291443 0.000000 3.342701 1.466846 3.638764 2.809453 1.495185 0.000000 2.092266 3.322857 5.517689 5.144462 1.395018 2.532884 0.000000 4.374762 3.261201 5.472867 5.115280 1.394908 2.473026 2.416055 0.000000 3.011211 4.542805 6.730592 6.500956 2.416167 3.804615 1.394944 2.789767 0.000000 4.881289 4.497890 6.693888 6.477870 2.416073 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0.35498 -0.56576 0.22672 0.53229 -0.50503 -1.40060 -1.64005 0.53100 -1.11187 0.23384 0.29181 0.51142 -0.69112 0.69404 -0.95532 -0.05569 -1.12049 -0.22855 -1.23393 -0.18779 -0.13008 0.04515 -0.33808 -0.26133 -0.66677 -0.50061 0.08826 -0.25558 -0.25761 -0.11662 -0.21768 -0.19166 -0.05827 0.05784 0.00975 0.00409 0.02702 0.01609 -0.02062 -0.01136 -0.02779 0.03419 -0.02561 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.03442 0.96769 1.02233 0.77221 1.05535 0.74906 0.38286 0.84774 0.03564 0.02411 0.03450 1.15964 0.83051 0.87087 0.70665 0.90943 0.99792 1.05409 -0.00040 0.30794 0.24339 1.15901 0.83143 0.81596 0.72002 0.95994 1.23469 0.97769 0.15832 0.56848 0.23046 1.15902 0.83145 0.81743 0.71062 0.97162 1.22708 0.97414 0.19168 0.57396 0.21009 1.17435 0.81383 0.76253 0.33226 0.91397 0.91165 0.78274 -0.10090 -0.34722 0.12020 1.17422 0.81413 0.72741 0.72121 0.87161 0.95615 0.85798 0.08816 0.26310 0.16247 1.17445 0.81383 0.73933 0.75183 0.91396 0.82137 0.83261 0.16008 0.05047 0.29404 1.17437 0.81400 0.75667 0.51942 0.92138 0.92958 0.77984 0.10179 0.15677 0.24026 1.17437 0.81404 0.75815 0.49065 0.90514 0.94355 0.78131 0.00200 0.09180 0.21021 1.17438 0.81411 0.75598 0.50464 0.91699 0.93861 0.77023 0.02676 0.11689 0.22058 1.17438 0.81413 0.75707 0.50644 0.93268 0.91463 0.77843 0.16322 -0.03720 0.23280 1.17440 0.81456 0.78553 0.13651 0.91092 0.81917 0.82315 0.02331 0.16184 0.08710 0.52102 0.26195 0.51860 0.26773 0.51934 0.23312 0.51813 0.23407 0.52066 0.24709 0.51972 0.24361 0.48874 0.17926 0.49972 0.21212 0.49793 0.20357 0.49432 0.16090 3.4999 1.3731 1.7145 4.1320 -54.4345 -86.3667 -82.8152 -2.1579 4.3771 0.3395 20.1043 -11.8279 -8.2764 -2.1579 4.3771 0.3395 118.7790 125.5642 -7.3156 -8.1979 44.6781 -13.8630 34.0181 42.8138 -0.9651 -5.4295 -1860.3845 -1293.0919 -249.9299 -66.0579 19.6041 -112.1636 13.7658 -22.7066 -2.0326 -698.3793 -431.7003 -291.4192 -11.6636 3.1743 -13.3106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0101699999999 AuxInfo=1/0/N:10,11,8,9,6,5,7,12,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.2/rA:22IN2NNC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s5;s1s5;s5;s7;s8;s9s10;s2s3s4;s6;s6;s8;s9;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.725228 0.000000 4.718405 2.341615 0.000000 4.238129 2.446643 2.341247 0.000000 3.140412 2.462008 4.678086 4.302354 0.000000 3.426174 1.475727 3.702628 2.938374 1.525976 0.000000 2.168807 3.269198 5.103220 4.828231 1.416471 2.594289 0.000000 4.455539 3.386476 5.657209 5.452511 1.420229 2.543681 2.418616 0.000000 3.077653 4.529280 6.312843 6.229297 2.476216 3.893975 1.412006 2.814413 0.000000 4.976862 4.613048 6.771293 6.728064 2.474900 3.857446 2.809280 1.410994 2.445264 0.000000 4.422468 5.081033 7.055995 7.058365 2.861075 4.386259 2.439862 2.441358 1.413864 1.412307 0.000000 3.982371 1.315133 1.401272 1.406905 3.607441 2.422649 4.190823 4.662870 5.518153 5.886397 6.246424 0.000000 4.487925 2.122070 4.287523 3.396578 2.144295 1.110051 3.447477 2.599320 4.606724 4.002055 4.824163 3.013739 0.000000 3.033338 2.182094 3.982549 2.612820 2.154122 1.117816 2.796839 3.338716 4.162306 4.546016 4.874906 2.622498 1.792250 0.000000 5.305712 3.488293 5.754858 5.514499 2.165306 2.709933 3.409806 1.096491 3.910856 2.176811 3.435813 4.749266 2.321904 3.606758 0.000000 3.109750 5.316721 6.864540 6.821495 3.462289 4.772857 2.180085 3.908071 1.093675 3.438050 2.179621 6.168848 5.575299 4.894037 5.004505 0.000000 6.072141 5.442612 7.600429 7.616839 3.461427 4.720117 3.904568 2.176621 3.440289 1.095324 2.180298 6.746145 4.672707 5.467981 2.506820 4.347162 0.000000 5.247305 6.140685 8.048031 8.130840 3.956435 5.481642 3.430838 3.439574 2.173318 2.185020 1.095401 7.299671 5.897459 5.950301 4.348694 2.503093 2.523666 0.000000 4.893760 2.481331 1.018595 3.252281 4.652302 3.939693 5.037717 5.489844 6.102298 6.482447 6.751455 2.050529 4.540715 4.429629 5.615766 6.650584 7.260355 7.684564 0.000000 5.570002 3.199502 1.018709 2.571352 5.602581 4.496663 6.075423 6.561251 7.313160 7.723890 8.055606 2.100222 4.955858 4.687721 6.568264 7.857849 8.526595 9.056471 1.748108 0.000000 4.461071 3.287728 2.543076 1.018964 5.113173 3.850283 5.440267 6.341370 6.817604 7.562132 7.767338 2.100022 4.392189 3.407309 6.478669 7.287401 8.493025 8.814944 3.526584 2.539521 0.000000 4.231788 2.715451 3.275528 1.016727 4.081568 2.669553 4.687271 5.199607 6.096570 6.501155 6.881118 2.098229 2.974696 2.091757 5.227552 6.731036 7.373501 7.963069 4.111506 3.554629 1.736715 0.000000 0.6822368 0.4839092 0.3095718 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 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 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= 4186 NPrTT= 20973 LenC2= 3947 LenP2D= 13726. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 8.91D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -485.643801331073 -485.624743513801 0.019057817271 -485.806617607252 -0.181874093451 -485.767754938977 0.038862668275 -485.871282681652 -0.103527742675 -485.879275999184 -0.007993317531 -485.879862726572 -0.000586727388 -485.879962245765 -0.000099519194 -485.879969961489 -0.000007715723 -485.879970953197 -0.000000991708 -485.879971202929 -0.000000249732 -485.879971217463 -0.000000014534 -485.879971219305 -0.000000001841 -485.879971219367 -0.000000000062 -485.879971219362 0.000000000005 -485.879971219 15 4.761776044758e+02 -2.372171537260e+03 7.874037385966e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626850. IVT= 80211 IEndB= 80211 NGot= 4160749568 MDV= 4110554292 LenX= 4110554292 LenY= 4110533970 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.37694884e+00 5.40229053e-01 6.74520378e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008126802 -0.019288925 -0.000232624 -0.019762544 -0.000832318 -0.008275971 0.018723100 0.002842472 -0.020939013 0.009111252 -0.003317053 0.026466617 0.020798961 -0.002600738 0.004849885 0.012532463 0.009704717 0.003263441 -0.007413327 0.004285810 -0.001360615 -0.008328820 0.008071964 -0.000681229 -0.011311563 -0.010363723 -0.004511838 -0.004887096 0.012068866 -0.000535306 -0.009020072 0.002671715 -0.002266173 0.004334399 -0.000118576 -0.008264479 -0.001604127 0.009243504 0.007600328 -0.001149330 -0.013538492 0.004460160 0.006175632 0.002395091 0.001569879 -0.001077278 -0.005414485 -0.000832944 -0.003137790 0.005942539 -0.000226791 -0.006222972 -0.000719291 -0.001699277 -0.005979373 -0.000395108 0.001502428 0.001201696 0.000051264 -0.000390960 0.001642791 -0.000640054 0.001684630 -0.002752803 -0.000049179 -0.001180151 0.026466617 0.008348948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -485.891675104465 -485.891725960794 -0.000050856330 -485.891725975128 -0.000000014334 -485.891726147354 -0.000000172226 -485.891726230320 -0.000000082966 -485.891726238364 -0.000000008044 -485.891726238561 -0.000000000196 -485.891726238597 -0.000000000036 -485.891726238611 -0.000000000014 -485.891726238617 -0.000000000005 -485.891726239 10 4.755015227754e+02 -2.363291330591e+03 7.833151470373e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626850. IVT= 80211 IEndB= 80211 NGot= 4160749568 MDV= 4110554292 LenX= 4110554292 LenY= 4110533970 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.009018 -13.998314 -13.955583 -9.992797 -9.948234 -9.923990 -9.920655 -9.913148 -9.910421 -9.908065 -9.907657 -0.885856 -0.794852 -0.790245 -0.774655 -0.696310 -0.688566 -0.627945 -0.612240 -0.548237 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2.319466 2.796263 1.997282 2.166899 2.381097 2.760826 2.171960 2.169340 2.453944 2.302480 2.093048 1.952795 2.432135 2.578143 2.977553 3.090173 2.934788 3.180881 2.915674 2.803538 2.841654 2.785624 2.491115 2.725311 2.559445 2.681996 2.360572 2.333761 2.910688 2.731157 3.067876 3.523388 3.005703 3.723574 2.900165 57.401456 57.397309 57.398379 57.402984 57.399634 57.380461 57.385089 57.380520 80.071995 80.073491 80.068848 4.755015227754D+02 PT1696.500S Mon May 8 02:53:41 2017 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 I N N N C C C C C C C C H H H H H H H H H H 0.074084 -0.080018 -0.656008 -0.667081 0.636584 -0.636438 -0.551968 -0.394082 -0.171228 -0.239180 -0.236583 0.263524 0.217026 0.213667 0.247544 0.247799 0.232241 0.236671 0.332003 0.288157 0.298504 0.344782 0.00000 -9.92399 -9.92065 -9.91315 -9.91042 -9.90806 -9.90766 -0.88586 -0.79485 -0.79025 -0.77466 -0.69631 -0.68857 -0.62794 -0.61224 -0.54824 -0.54163 -0.52034 -0.48604 -0.48057 -0.45017 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.00902 -13.99831 -13.95558 -9.99280 -9.94823 -9.92399 -9.92065 -9.91315 -9.91042 -9.90806 -9.90766 -0.88586 -0.79485 -0.79025 -0.77466 -0.69631 -0.68857 -0.62794 -0.61224 -0.54824 -0.54163 -0.52034 -0.48604 -0.48057 -0.45017 -0.42370 -0.42171 -0.40620 -0.39787 -0.37046 -0.36898 -0.35459 -0.32836 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0.90808 0.99691 1.03420 0.04160 0.28388 0.24483 1.15912 0.83132 0.82362 0.74012 0.96674 1.21158 0.96019 0.16719 0.56296 0.21097 1.15911 0.83138 0.82209 0.72279 1.08480 1.09028 0.96744 0.38808 0.37909 0.20013 1.17442 0.81392 0.76203 0.36457 0.89859 0.88999 0.78295 -0.07737 -0.33741 0.11826 1.17429 0.81416 0.72709 0.72711 0.84798 0.94897 0.85384 0.08328 0.28989 0.14796 1.17456 0.81381 0.74338 0.74626 0.87109 0.81043 0.83069 0.13699 0.09395 0.26932 1.17441 0.81406 0.75667 0.53770 0.90420 0.91757 0.78393 0.07670 0.17535 0.24358 1.17441 0.81408 0.75853 0.50776 0.88493 0.93801 0.78700 -0.02221 0.11750 0.21020 1.17441 0.81416 0.75565 0.51666 0.90664 0.92347 0.77618 0.06547 0.08958 0.20732 1.17442 0.81417 0.75697 0.52451 0.91875 0.90128 0.78267 0.15874 -0.02749 0.22831 1.17448 0.81458 0.78500 0.18535 0.88208 0.81395 0.81739 0.06050 0.16208 0.06762 0.51432 0.26241 0.50978 0.30547 0.51527 0.24794 0.51395 0.23985 0.51556 0.25545 0.51507 0.25167 0.48934 0.18718 0.49537 0.20967 0.49288 0.19494 0.49496 0.18260 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 I N N N C C C C C C C C H H H H H H H H H H 0.041079 -0.094134 -0.633801 -0.645184 0.610051 -0.614565 -0.490478 -0.384152 -0.170204 -0.229538 -0.232344 0.236964 0.223268 0.184757 0.236790 0.246190 0.228989 0.233257 0.323478 0.294966 0.312178 0.322433 0.00000 8.16362791e-01 1.41959728e-01 4.36010481e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0750 0.3608 1.1082 2.3799 -62.0000 -85.1521 -82.8306 -5.9357 2.9747 0.1537 14.6609 -8.4912 -6.1697 -5.9357 2.9747 0.1537 31.6444 102.9876 -10.3312 -13.9566 19.2168 -26.6271 15.5892 35.5441 2.0518 -13.4604 -2053.7078 -1186.2663 -286.6894 -4.5949 -46.8794 20.3247 0.1625 -32.1665 -25.1519 -604.5305 -441.5982 -269.7224 -45.5047 9.5144 37.3641 0 -485.8917262 2.258E-9 6.58E-5 10.9000154,-6.3129971,-4.5870184,-4.4130634,2.2116087,0.1142909 C01 [X(C8H10I1N3)] 0.8163628 0.1419597 0.4360105 @ 0.000000488 0.000020835 0.000000347 -0.000013091 0.000119776 -0.000124870 -0.000089557 -0.000031961 0.000036764 -0.000188970 -0.000046694 -0.000085722 -0.000053977 0.000100174 -0.000050778 -0.000076969 -0.000072248 0.000166151 0.000087975 -0.000159352 -0.000009539 0.000087036 0.000022111 0.000051135 -0.000000178 0.000049310 0.000010250 -0.000039015 0.000018367 -0.000008135 -0.000021214 -0.000051925 -0.000019169 0.000168305 -0.000117765 0.000158017 0.000016681 0.000002487 -0.000038385 0.000004712 0.000011245 0.000014482 -0.000012593 -0.000006928 -0.000005986 -0.000020567 -0.000023257 -0.000006913 -0.000023827 0.000002465 -0.000010191 -0.000011451 -0.000000609 -0.000001244 0.000037319 0.000013876 -0.000036296 0.000044104 0.000052014 -0.000031804 0.000014335 0.000043841 0.000007293 0.000090455 0.000054237 -0.000015409 265.0101699999999 AuxInfo=1/0/N:10,11,8,9,6,5,7,12,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.2/rA:22IN2NNC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s5;s1s5;s5;s7;s8;s9s10;s2s3s4;s6;s6;s8;s9;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000039437 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10IN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.0101699999999 0 1 AuxInfo=1/0/N:10,11,8,9,6,5,7,12,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.2/rA:22IN2NNC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s5;s1s5;s5;s7;s8;s9s10;s2s3s4;s6;s6;s8;s9;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22855.inp" -scrdir="/scratch/" chk=000039437-Freq.chk nprocshared=8 mem=31GB #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 000039437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000371 0.000099 0.090426 0.036076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.957864e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 618.5829302177 141 323 141 43 43 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 0 265.0101699999999 AuxInfo=1/0/N:10,11,8,9,6,5,7,12,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.2/rA:22IN2NNC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s5;s1s5;s5;s7;s8;s9s10;s2s3s4;s6;s6;s8;s9;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.725228 0.000000 4.718405 2.341615 0.000000 4.238129 2.446643 2.341247 0.000000 3.140412 2.462008 4.678087 4.302355 0.000000 3.426173 1.475727 3.702628 2.938374 1.525976 0.000000 2.168807 3.269198 5.103221 4.828231 1.416472 2.594289 0.000000 4.455539 3.386476 5.657208 5.452510 1.420228 2.543681 2.418616 0.000000 3.077653 4.529280 6.312843 6.229298 2.476216 3.893975 1.412006 2.814413 0.000000 4.976862 4.613048 6.771293 6.728064 2.474900 3.857446 2.809280 1.410995 2.445264 0.000000 4.422468 5.081033 7.055995 7.058365 2.861075 4.386259 2.439861 2.441359 1.413863 1.412307 0.000000 3.982371 1.315134 1.401272 1.406905 3.607442 2.422649 4.190824 4.662870 5.518154 5.886398 6.246424 0.000000 4.487925 2.122070 4.287523 3.396579 2.144295 1.110051 3.447477 2.599319 4.606724 4.002055 4.824162 3.013740 0.000000 3.033339 2.182094 3.982549 2.612820 2.154122 1.117816 2.796840 3.338716 4.162306 4.546017 4.874906 2.622499 1.792251 0.000000 5.305711 3.488293 5.754858 5.514499 2.165306 2.709933 3.409806 1.096491 3.910856 2.176812 3.435813 4.749266 2.321904 3.606758 0.000000 3.109749 5.316721 6.864540 6.821495 3.462289 4.772857 2.180084 3.908071 1.093675 3.438050 2.179620 6.168848 5.575299 4.894037 5.004505 0.000000 6.072141 5.442612 7.600429 7.616839 3.461427 4.720117 3.904567 2.176622 3.440289 1.095324 2.180298 6.746146 4.672707 5.467981 2.506821 4.347162 0.000000 5.247305 6.140685 8.048032 8.130841 3.956436 5.481642 3.430838 3.439575 2.173318 2.185020 1.095402 7.299672 5.897459 5.950302 4.348694 2.503093 2.523666 0.000000 4.893759 2.481330 1.018594 3.252281 4.652302 3.939693 5.037717 5.489843 6.102298 6.482446 6.751455 2.050529 4.540715 4.429628 5.615766 6.650584 7.260355 7.684564 0.000000 5.570002 3.199502 1.018709 2.571351 5.602581 4.496663 6.075423 6.561250 7.313161 7.723890 8.055606 2.100221 4.955858 4.687721 6.568264 7.857849 8.526595 9.056471 1.748108 0.000000 4.461071 3.287729 2.543077 1.018964 5.113173 3.850283 5.440268 6.341370 6.817605 7.562133 7.767337 2.100023 4.392189 3.407309 6.478669 7.287400 8.493026 8.814945 3.526584 2.539521 0.000000 4.231787 2.715451 3.275528 1.016727 4.081568 2.669552 4.687271 5.199606 6.096570 6.501155 6.881117 2.098228 2.974696 2.091756 5.227551 6.731035 7.373501 7.963069 4.111505 3.554629 1.736715 0.000000 C8H10IN3 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 0 265.0101699999999 AuxInfo=1/0/N:10,11,8,9,6,5,7,12,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.2/rA:22IN2NNC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s5;s1s5;s5;s7;s8;s9s10;s2s3s4;s6;s6;s8;s9;s10;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6822368 0.4839092 0.3095718 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= 4186 NPrTT= 20973 LenC2= 3947 LenP2D= 13726. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 8.91D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -485.677790327960 -485.671283822901 0.006506505059 -485.824990515297 -0.153706692396 -485.800529848792 0.024460666505 -485.887328761161 -0.086798912369 -485.891181918183 -0.003853157022 -485.891687466254 -0.000505548071 -485.891734894258 -0.000047428004 -485.891740568987 -0.000005674729 -485.891741574627 -0.000001005640 -485.891741738564 -0.000000163937 -485.891741742475 -0.000000003910 -485.891741743600 -0.000000001125 -485.891741743640 -0.000000000040 -485.891741743634 0.000000000006 -485.891741744 15 4.755016029120e+02 -2.363291659184e+03 7.833153843106e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=51627082. IVT= 80443 IEndB= 80443 NGot= 4160749568 MDV= 4110554060 LenX= 4110554060 LenY= 4110533738 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 4160749203 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=51553334. 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 6.11D-15 1.45D-09 XBig12= 3.14D+02 7.19D+00. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.11D-15 1.45D-09 XBig12= 6.28D+01 1.58D+00. 66 vectors produced by pass 2 Test12= 6.11D-15 1.45D-09 XBig12= 2.96D-01 7.41D-02. 66 vectors produced by pass 3 Test12= 6.11D-15 1.45D-09 XBig12= 9.94D-05 9.41D-04. 46 vectors produced by pass 4 Test12= 6.11D-15 1.45D-09 XBig12= 1.85D-08 1.60D-05. 3 vectors produced by pass 5 Test12= 6.11D-15 1.45D-09 XBig12= 2.02D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.45D-09 XBig12= 5.97D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 316 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.886 26.892 138.392 7.760 -5.952 77.525 304.459 67.056 265.436 24.420 -17.783 127.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT591.600S Mon May 8 02:55:14 2017 -14.00902 -13.99831 -13.95558 -9.99279 -9.94824 -9.92398 -9.92065 -9.91315 -9.91042 -9.90806 -9.90765 -0.88586 -0.79485 -0.79025 -0.77465 -0.69631 -0.68856 -0.62794 -0.61224 -0.54823 -0.54162 -0.52034 -0.48604 -0.48057 -0.45016 -0.42370 -0.42171 -0.40620 -0.39786 -0.37046 -0.36897 -0.35459 -0.32836 -0.31678 -0.31017 -0.29343 -0.25485 -0.22909 -0.22543 -0.21820 -0.20533 -0.18835 -0.17814 -0.05991 -0.04133 -0.04062 0.01654 0.02636 0.04375 0.05077 0.07643 0.09091 0.09272 0.11290 0.11601 0.13295 0.13560 0.13871 0.13978 0.15654 0.17095 0.17392 0.19614 0.20788 0.23251 0.23552 0.25685 0.25783 0.26709 0.28930 0.29326 0.30925 0.32935 0.33629 0.35310 0.35526 0.36002 0.37033 0.37234 0.38311 0.39922 0.40743 0.41426 0.42647 0.43089 0.44457 0.45265 0.45879 0.46922 0.47577 0.50303 0.51216 0.52337 0.53893 0.56082 0.56630 0.61025 0.61507 0.63093 0.63739 0.67780 0.70573 0.71275 0.74926 0.77338 0.78230 0.81455 0.84241 0.89520 0.90688 0.92077 0.92585 0.95231 0.97515 0.98601 1.00236 1.03996 1.06616 1.11399 1.13039 1.14530 1.16485 1.22184 1.24582 1.27367 1.34078 1.42685 1.46502 1.48219 13.37973 22.30129 22.40165 22.52861 22.56180 22.63394 22.66592 22.67049 22.78106 31.42535 31.49547 31.56529 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 I N N N C C C C C C C C H H H H H H H H H H 0.041250 -0.094227 -0.633818 -0.645174 0.610326 -0.614638 -0.490798 -0.384106 -0.170273 -0.229596 -0.232298 0.237134 0.223263 0.184759 0.236740 0.246175 0.229003 0.233237 0.323474 0.294961 0.312175 0.322430 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I N N N C C C C C C C C 0.041250 -0.094227 -0.015382 -0.010569 0.610326 -0.206617 -0.490798 -0.147366 0.075901 -0.000593 0.000940 0.237134 0.00000 -8.07855335e-01 2.18152636e-01 -4.20502173e-01 1.74886421e+02 2.68920748e+01 1.38392220e+02 7.75967654e+00 -5.95181243e+00 7.75248215e+01 -8.4835 -0.0006 -0.0004 -0.0003 2.6778 10.6734 20.5631 34.9607 76.0054 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 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