Gaussian 09 GINC-KIMIK2034 CBGUSER 000145422 EM64L-G09RevD.01 21-Jul-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 186.16679999999997 0 1 AuxInfo=1/0/N:11,12,9,10,7,13,8,5,6,4,2,3,1/E:(1,2)(3,4)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,13.1/rA:22S1OON2C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s2;s3;s5s6;s4;s5s8;s6s8;s2;s3;s1s4;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13617.inp" -scrdir="/scratch/" chk=000145422.chk nprocshared=4 mem=7GB #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 000145422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 4 4 5 5 6 6 7 8 8 9 10 11 11 11 12 12 12 13 5 11 6 12 8 13 7 9 7 10 14 9 10 15 16 17 18 19 20 21 22 1.5941 1.3611 1.4268 1.3612 1.4267 1.3984 1.1804 1.3949 1.3949 1.3951 1.3949 1.0851 1.3949 1.3949 1.0876 1.0853 1.095 1.0953 1.0952 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 8 2 2 7 3 3 7 5 5 6 4 4 9 5 5 8 6 6 8 2 2 2 17 17 18 3 3 3 20 20 21 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 13 7 9 9 7 10 10 6 14 14 9 10 10 8 15 15 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 117.0653 117.0661 113.2834 120.0047 119.9929 120.0023 119.9932 120.0118 119.995 119.9946 123.4911 116.5143 119.9885 120.0202 119.9912 120.0073 119.6797 120.3128 120.0095 123.1569 116.8333 107.1521 111.5631 111.5739 106.9441 106.9492 112.2982 107.1499 111.5656 111.5794 106.9351 106.935 112.3131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 1 1 13 13 4 4 22 22 -1 -2 180.6616 estimate D2E/DX2|estimate D2E/DX2 180.8185 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 11 11 5 5 5 12 12 6 6 6 13 13 2 2 9 9 2 2 7 7 3 3 10 10 3 3 7 7 4 4 10 10 4 4 9 9 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 5 5 11 11 11 6 6 12 12 12 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 7 9 17 18 19 7 10 20 21 22 9 10 6 14 6 14 8 15 8 15 5 14 5 14 8 16 8 16 5 15 5 15 6 16 6 16 0.0287 179.9903 179.9869 63.2482 -63.2623 -179.9271 -0.0033 179.9341 -63.338 63.1987 90.0047 -90.0852 179.9589 -0.0506 -0.0027 179.9877 -179.9644 -0.1215 -0.0027 179.8401 179.9273 -0.0637 0.0035 -179.9875 -179.9227 0.2863 0.0011 -179.7899 179.9174 0.0756 0.0073 -179.8345 -179.9165 -0.1127 -0.0065 179.7974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 132 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= 5050 NPrTT= 25499 LenC2= 4602 LenP2D= 15628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.90D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01338 0.01339 0.01712 0.02114 0.02154 0.02155 0.02156 0.02158 0.02160 0.02164 0.02165 0.02173 0.02206 0.02208 0.03239 0.06068 0.09915 0.10057 0.10722 0.10728 0.11284 0.12939 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16025 0.16230 0.21218 0.23517 0.23726 0.24205 0.25001 0.25041 0.25376 0.29075 0.33867 0.34203 0.34205 0.34211 0.34239 0.34332 0.35117 0.35210 0.35382 0.36186 0.41465 0.42550 0.43518 0.45946 0.46526 0.46635 0.47071 0.51909 0.52695 0.52784 0.55881 1.40254 RFO step: Lambda=-3.29082700D-06. 1 2 0.00024634 0.00000004 0.00074838 0.00074836 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 A35 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 3.08195 2.64387 2.77249 2.64714 2.77251 2.61424 2.27862 2.66572 2.67847 2.68144 2.66471 2.06396 2.66697 2.69438 2.06395 2.06329 2.07800 2.09148 2.09143 2.07806 2.09145 2.09142 2.05176 2.05249 3.13854 2.16741 2.00288 2.11290 1.99773 2.16606 2.11940 2.07671 2.14596 2.06052 2.08946 2.07457 2.11915 2.07394 2.09121 2.11804 2.06427 2.13968 2.07924 1.83253 1.94027 1.94031 1.91602 1.91597 1.91711 1.83306 1.94071 1.94011 1.91522 1.91541 1.91766 3.14190 3.14111 0.00207 -3.13924 3.14011 1.06931 -1.07232 -3.13803 0.00354 3.14039 -1.07241 1.07009 1.59361 -1.54799 -3.14083 0.00071 0.00046 -3.14118 3.14108 -0.00033 -0.00024 3.14154 3.14148 -0.00006 -0.00009 3.14155 3.14112 -0.00059 -0.00050 3.14098 3.14121 -0.00057 -0.00038 3.14103 -3.14085 0.00085 0.00074 -3.14075 0.00039 0.00010 -0.00029 0.00002 -0.00027 -0.00039 0.00044 0.00014 0.00026 0.00006 0.00033 -0.00002 0.00007 -0.00009 -0.00009 -0.00009 -0.00005 0.00014 0.00014 -0.00005 0.00015 0.00013 0.00026 0.00023 0.00022 0.00008 -0.00010 0.00002 -0.00012 0.00010 0.00001 0.00003 -0.00016 0.00013 -0.00018 -0.00014 0.00032 -0.00021 0.00014 0.00007 -0.00017 -0.00007 0.00024 0.00002 0.00009 0.00010 0.00002 0.00002 -0.00023 0.00004 0.00007 0.00010 0.00003 0.00002 -0.00023 -0.00015 0.00013 0.00000 0.00000 0.00000 -0.00008 0.00008 -0.00001 -0.00001 0.00000 0.00009 -0.00009 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00047 -0.00114 -0.00067 -0.00115 -0.00022 0.00060 0.00052 0.00022 0.00004 0.00069 0.00008 0.00016 -0.00040 -0.00009 -0.00003 0.00005 0.00028 0.00028 0.00004 0.00028 0.00026 0.00092 0.00083 -0.00164 -0.00002 0.00011 -0.00009 0.00000 0.00014 -0.00014 0.00026 -0.00064 0.00038 -0.00053 -0.00033 0.00086 -0.00048 0.00038 0.00010 -0.00041 -0.00029 0.00070 0.00031 0.00041 0.00049 -0.00012 -0.00015 -0.00089 0.00023 0.00038 0.00053 -0.00013 -0.00004 -0.00093 -0.00024 0.00419 0.00006 -0.00001 0.00002 -0.00023 0.00027 -0.00061 -0.00070 -0.00044 -0.00026 -0.00080 0.00044 -0.00058 -0.00008 -0.00008 -0.00001 0.00000 -0.00039 -0.00024 -0.00046 -0.00031 0.00024 0.00024 0.00034 0.00033 -0.00008 0.00021 -0.00018 0.00010 -0.00042 -0.00057 0.00061 0.00047 0.00073 0.00045 -0.00030 -0.00058 0.00076 0.00018 -0.00036 0.00013 -0.00029 -0.00106 -0.00058 -0.00010 0.00024 -0.00006 0.00017 -0.00008 0.00023 0.00011 -0.00017 -0.00018 -0.00015 0.00022 0.00022 -0.00016 0.00024 0.00020 0.00036 0.00024 0.00647 -0.00006 -0.00014 0.00020 -0.00009 -0.00002 0.00011 0.00000 -0.00058 0.00058 -0.00015 -0.00015 0.00030 -0.00037 0.00041 -0.00004 -0.00023 -0.00051 0.00075 0.00028 0.00028 0.00024 0.00024 0.00024 -0.00120 0.00053 0.00012 0.00021 0.00033 0.00014 -0.00124 -0.00045 -0.00285 -0.00020 -0.00007 0.00003 -0.00056 0.00061 0.00025 0.00006 0.00030 0.00106 -0.00029 -0.00021 0.00047 0.00041 -0.00009 0.00028 -0.00023 0.00017 -0.00003 0.00029 0.00010 -0.00067 -0.00019 -0.00049 -0.00001 0.00032 0.00023 0.00012 0.00003 0.00003 0.00023 -0.00067 -0.00048 -0.00023 -0.00014 0.00047 0.00056 0.00008 -0.00003 -0.00015 -0.00005 -0.00014 -0.00013 0.00000 0.00004 0.00005 0.00000 0.00009 0.00000 0.00004 -0.00003 -0.00003 -0.00002 -0.00001 0.00005 0.00005 -0.00001 0.00005 0.00005 0.00013 0.00011 0.00048 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00012 0.00010 -0.00007 -0.00005 0.00012 -0.00008 0.00008 0.00001 -0.00006 -0.00008 0.00015 0.00006 0.00007 0.00007 0.00001 0.00001 -0.00021 0.00008 0.00005 0.00007 0.00002 0.00001 -0.00022 -0.00007 0.00013 -0.00001 -0.00001 0.00000 -0.00008 0.00009 -0.00004 -0.00006 -0.00001 0.00008 -0.00011 0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 0.00001 -0.00002 0.00003 0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00005 0.00003 0.00002 0.00000 3.08202 2.64384 2.77234 2.64709 2.77236 2.61412 2.27862 2.66577 2.67851 2.68144 2.66479 2.06396 2.66700 2.69436 2.06392 2.06327 2.07799 2.09153 2.09148 2.07804 2.09150 2.09147 2.05189 2.05260 3.13902 2.16740 2.00287 2.11291 1.99772 2.16607 2.11939 2.07674 2.14584 2.06061 2.08939 2.07452 2.11927 2.07385 2.09129 2.11804 2.06421 2.13960 2.07938 1.83259 1.94034 1.94038 1.91604 1.91597 1.91691 1.83314 1.94076 1.94018 1.91524 1.91542 1.91744 3.14184 3.14124 0.00205 -3.13925 3.14011 1.06923 -1.07223 -3.13807 0.00348 3.14037 -1.07233 1.06998 1.59364 -1.54799 -3.14080 0.00070 0.00049 -3.14120 3.14106 -0.00036 -0.00025 3.14151 3.14144 -0.00006 -0.00010 3.14159 3.14114 -0.00054 -0.00051 3.14099 3.14117 -0.00060 -0.00038 3.14103 -3.14080 0.00088 0.00076 -3.14075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000439 0.000137 0.001608 0.000246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.278786e-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 4 4 5 5 6 6 7 8 8 9 10 11 11 11 12 12 12 13 5 11 6 12 8 13 7 9 7 10 14 9 10 15 16 17 18 19 20 21 22 1.6309 1.3991 1.4671 1.4008 1.4671 1.3834 1.2058 1.4106 1.4174 1.419 1.4101 1.0922 1.4113 1.4258 1.0922 1.0918 1.0996 1.1068 1.1067 1.0997 1.1067 1.1067 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 6 8 2 2 7 3 3 7 5 5 6 4 4 9 5 5 8 6 6 8 2 2 2 17 17 18 3 3 3 20 20 21 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 13 7 9 9 7 10 10 6 14 14 9 10 10 8 15 15 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 117.5573 117.599 179.8249 124.1832 114.7563 121.0605 114.4615 124.106 121.4325 118.9867 122.9545 118.0588 119.7173 118.8641 121.4185 118.8277 119.8176 121.3547 118.274 122.5944 119.1315 104.9961 111.1692 111.1714 109.7801 109.7768 109.8426 105.0267 111.1945 111.16 109.7338 109.7447 109.8739 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 A34 1 13 4 22 -1 180.0179 -DE/DX|=|-0.0002 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 11 11 5 5 5 12 12 6 6 6 13 13 2 2 9 9 2 2 7 7 3 3 10 10 3 3 7 7 4 4 10 10 4 4 9 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 5 5 11 11 11 6 6 12 12 12 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 7 9 17 18 19 7 10 20 21 22 9 10 6 14 6 14 8 15 8 15 5 14 5 14 8 16 8 16 5 15 5 15 6 16 6 0.1185 -179.8653 179.915 61.2667 -61.4395 -179.7959 0.2028 179.931 -61.4447 61.3116 91.3072 -88.6931 -179.9562 0.0409 0.0266 -179.9762 179.9709 -0.0189 -0.0135 179.9967 179.9938 -0.0035 -0.005 179.9977 179.9727 -0.0337 -0.0287 179.9649 179.978 -0.0324 -0.0216 179.968 -179.9573 0.0488 0.0423 -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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:11,12,9,10,7,13,8,5,6,4,2,3,1/E:(1,2)(3,4)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,13.1/rA:22S1OON2C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s2;s3;s5s6;s4;s5s8;s6s8;s2;s3;s1s4;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.337589 0.000000 6.339530 4.773710 0.000000 2.774393 4.805612 4.806297 0.000000 5.402420 1.361114 3.658721 3.693783 0.000000 5.403981 3.658778 1.361183 3.694073 2.416093 0.000000 5.887471 2.386884 2.386946 4.188347 1.394888 1.395051 0.000000 3.576691 3.658632 3.658872 1.398372 2.416104 2.416146 2.789977 0.000000 4.272254 2.386739 4.150973 2.418896 1.394885 2.789791 2.416042 1.394889 0.000000 4.274167 4.150850 2.387055 2.419267 2.789736 1.394919 2.416125 1.394872 2.415896 0.000000 7.546525 1.426762 4.912001 6.055497 2.378131 4.103374 2.708564 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0.18518 -0.02659 -0.01898 -0.10003 0.09596 0.04175 0.07679 -0.71145 0.31790 0.53694 0.44116 0.53283 -0.44313 -1.10899 0.56672 -0.31036 -0.19492 -0.04237 0.13031 0.87503 -1.42551 -0.44143 -1.26214 0.60394 0.55627 -0.13720 -0.18048 0.35410 -0.24339 -0.07132 -0.16551 -0.18330 0.32215 -0.25330 0.00160 0.00293 0.00245 -0.04110 -0.00461 -0.00595 -0.15566 -0.09826 0.02084 -0.01307 -0.03726 -0.03190 -0.01616 -0.00829 0.03691 -0.03354 -0.00792 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22731 0.97806 1.00774 1.09929 0.81254 1.79669 1.80540 1.79375 0.21177 0.20985 0.21245 0.66892 0.78726 0.62991 0.55955 0.82478 0.44747 1.13221 0.85947 0.94000 0.88079 1.00534 1.17471 1.29291 0.14447 0.35965 0.44997 1.13221 0.85947 0.93951 0.88044 1.18783 0.98322 1.30310 0.35460 0.13669 0.46269 1.15944 0.83060 0.87138 0.67374 0.96087 1.02125 1.06157 -0.10665 0.25808 0.16996 1.17439 0.81399 0.77957 0.23862 0.89133 0.85450 0.82280 -0.13156 -0.05918 0.17019 1.17438 0.81390 0.77742 0.26011 0.94285 0.80771 0.81674 -0.09652 -0.06314 0.16931 1.17417 0.81407 0.73845 0.55031 0.93619 0.90315 0.85511 0.17921 0.13169 0.28523 1.17432 0.81393 0.76158 0.37016 0.81793 0.96757 0.81901 -0.20239 -0.17677 0.19071 1.17421 0.81408 0.74022 0.55213 0.89617 0.93810 0.84470 0.13126 0.22698 0.24842 1.17418 0.81404 0.73928 0.54385 0.91647 0.91989 0.85451 0.20752 0.12716 0.29311 1.17427 0.81430 0.74892 0.68182 0.73261 0.97835 0.95766 0.07390 0.22698 0.17413 1.17427 0.81430 0.74872 0.68169 0.86545 0.82901 0.97425 0.14652 0.14468 0.18466 1.17459 0.81380 0.80780 0.59815 0.85309 0.82426 0.88326 0.12758 0.20618 0.20618 0.51427 0.21108 0.51153 0.21606 0.51650 0.21488 0.51612 0.23130 0.51622 0.25630 0.51627 0.25629 0.51610 0.23139 0.51630 0.25540 0.51636 0.25562 2.2418 2.1051 0.3647 3.0968 -79.1836 -75.3103 -86.0253 -7.1023 2.5208 -0.9969 0.9894 4.8628 -5.8522 -7.1023 2.5208 -0.9969 139.9409 58.3539 -25.3702 16.4361 -14.9127 -5.7621 27.5271 4.0949 -11.5942 -5.6050 -2658.3762 -1291.8637 -281.8834 -159.4939 132.1137 -63.4229 32.5700 87.5135 21.7393 -699.7140 -508.2514 -293.5564 -5.2309 43.2161 -20.8342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:11,12,9,10,7,13,8,5,6,4,2,3,1/E:(1,2)(3,4)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,13.1/rA:22S1OON2C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s2;s3;s5s6;s4;s5s8;s6s8;s2;s3;s1s4;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.366896 0.000000 7.505231 4.853894 0.000000 2.836689 4.788849 4.899277 0.000000 6.450129 1.399075 3.673078 3.701404 0.000000 6.437878 3.751348 1.400806 3.693974 2.437902 0.000000 7.045883 2.482943 2.371040 4.209211 1.410640 1.418959 0.000000 4.220083 3.672476 3.751981 1.383398 2.435115 2.434348 2.825828 0.000000 5.069974 2.372175 4.226829 2.416864 1.417384 2.829695 2.462124 1.411297 0.000000 5.064811 4.234178 2.483107 2.418897 2.838091 1.410102 2.467534 1.425807 2.474386 0.000000 8.776359 1.467141 5.067466 6.112898 2.451359 4.291530 2.873497 4.885132 3.719272 5.139008 0.000000 7.414377 6.170748 1.467148 5.149384 4.889450 2.453372 3.719677 4.298583 5.138591 2.874251 6.505728 0.000000 1.630896 5.855660 5.981287 1.205793 4.857529 4.847225 5.414994 2.589189 3.509802 3.507251 7.229062 6.053416 0.000000 8.137072 2.801205 2.531957 5.300542 2.204317 2.159704 1.092201 3.917302 3.467795 3.437222 2.597048 3.996923 6.506248 0.000000 4.903247 2.566734 5.318278 2.678900 2.177471 3.921831 3.446029 2.188320 1.092194 3.469018 4.031089 6.211744 3.518535 4.369524 0.000000 4.845302 5.324591 2.794060 2.637777 3.929556 2.199833 3.469515 2.177331 3.451060 1.091847 6.214501 2.589883 3.465830 4.350588 4.356611 0.000000 9.370403 2.048557 6.166699 6.836379 3.325135 5.356867 3.945100 5.704760 4.420274 6.117299 1.099630 7.602340 7.888499 3.690794 4.491193 7.204407 0.000000 9.098499 2.133120 4.822640 6.386770 2.773706 4.215015 2.859861 5.112857 4.088052 5.187622 1.106765 6.261527 7.528293 2.390104 4.526339 6.221504 1.804945 0.000000 9.103284 2.133128 4.824035 6.389599 2.774948 4.216906 2.860725 5.115530 4.090198 5.190353 1.106740 6.264813 7.532090 2.389153 4.528401 6.224636 1.804888 1.811451 0.000000 8.489731 6.902407 2.048992 6.247835 5.706819 3.327436 4.419471 5.363044 6.114615 3.945925 7.042286 1.099660 7.149193 4.453044 7.200641 3.683685 8.140096 6.714702 6.717572 0.000000 7.006241 6.441433 2.133426 4.915824 5.122683 2.777177 4.092487 4.225977 5.193505 2.861427 6.898641 1.106747 5.726266 4.498750 6.223731 2.382528 7.977990 6.819660 6.578658 1.804443 0.000000 7.006512 6.437133 2.132986 4.916787 5.119320 2.775703 4.089273 4.225527 5.191310 2.861800 6.892884 1.106732 5.726938 4.495029 6.221383 2.385474 7.971807 6.568614 6.817730 1.804551 1.811777 0.000000 0.8731890 0.3480388 0.2496644 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= 150 150 150 150 150 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 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= 5050 NPrTT= 25499 LenC2= 4514 LenP2D= 15239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.49D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -950.567942858266 -950.534083519988 0.033859338278 -950.638078958198 -0.103995438210 -950.458026001673 0.180052956525 -950.743605446380 -0.285579444708 -950.752846190905 -0.009240744525 -950.755413503448 -0.002567312543 -950.755567673767 -0.000154170319 -950.755578660126 -0.000010986359 -950.755580096114 -0.000001435988 -950.755555957293 0.000024138821 -950.755556163719 -0.000000206426 -950.755556070699 0.000000093020 -950.755556189154 -0.000000118455 -950.755556200845 -0.000000011691 -950.755556201609 -0.000000000764 -950.755556201659 -0.000000000050 -950.755556201663 -0.000000000004 -950.755556202 18 9.482393630282e+02 -3.880375290914e+03 1.159266946091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.81985880e-01 8.28201351e-01 1.43498664e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.012485974 -0.002987601 0.013165089 -0.006437377 -0.031489536 -0.004415875 0.030145392 0.009866609 0.008676396 0.044941289 0.012204332 -0.072316844 0.002498868 0.020712631 0.002720877 -0.017847399 -0.010384607 -0.005167636 0.012896130 0.018016475 0.004928822 0.056907843 0.003900531 -0.014272994 -0.010421144 -0.020822732 -0.004833814 -0.020354088 0.004357047 -0.005114302 0.018006422 -0.010687432 0.003618348 -0.000377145 0.021355193 0.001779115 -0.093906688 -0.021500838 0.073012380 0.004375136 -0.000497289 0.000973347 -0.000507138 -0.004369334 -0.001299463 -0.000984495 0.004611676 -0.000539570 -0.001176300 -0.006345455 -0.000874677 0.001134423 0.007553894 0.004884996 0.003009852 0.008222111 -0.002427725 0.005843895 0.002056520 0.001704878 -0.006723271 -0.001517976 -0.005735140 -0.008538228 -0.002254218 0.001533794 0.093906688 0.021936323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -950.804529871441 -950.804575896806 -0.000046025365 -950.804567573515 0.000008323291 -950.804583549721 -0.000015976206 -950.804584302307 -0.000000752586 -950.804584416355 -0.000000114048 -950.804584434065 -0.000000017710 -950.804584434895 -0.000000000830 -950.804584434973 -0.000000000078 -950.804584434978 -0.000000000005 -950.804584434976 0.000000000002 -950.804584435 11 9.471792049084e+02 -3.806827126348e+03 1.123213483135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.079735 -18.805262 -18.803411 -14.050628 -10.001905 -9.983714 -9.983017 -9.981348 -9.960553 -9.958620 -9.918744 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0.852612 0.892923 0.918173 0.940722 0.968904 1.006746 1.040165 1.041543 1.042705 1.066447 1.080559 1.092638 1.096278 1.165696 1.201547 1.219910 1.270775 1.315598 1.343893 1.441557 1.740824 1.807124 5.107103 5.108490 5.183716 7.415814 22.266527 22.392082 22.501320 22.505159 22.525840 22.533368 22.666776 22.679950 22.762296 31.478078 41.531730 41.562572 191.654249 121.096045 29.116468 29.116463 22.041816 15.954275 15.957383 15.956661 15.956992 15.958285 15.958268 15.953447 15.953150 15.953396 18.391777 17.449274 17.467572 17.468095 2.527497 2.549414 2.155460 1.677714 1.929825 1.744002 2.111257 1.661540 1.642094 1.742199 1.702775 1.663283 1.510185 1.309703 1.601461 1.528592 1.161302 1.172629 1.432451 1.277424 1.981547 1.656686 1.374248 1.396845 1.173927 1.487965 1.551420 2.162420 2.210816 1.494270 1.943878 1.899154 1.691040 1.715213 1.644802 1.722645 2.051838 2.011918 2.214299 1.931287 2.375128 1.136310 1.266873 1.426168 1.943732 1.351501 1.252561 1.516942 1.181685 1.178792 1.638424 1.938031 1.474110 1.921263 2.208756 1.116798 1.113472 1.171891 1.867265 1.199549 1.666806 1.306758 1.963805 1.942777 1.318911 1.884896 1.749524 1.466991 1.405525 1.432766 1.478267 1.517705 1.884086 2.007840 2.344049 2.502350 1.458064 2.634133 1.543205 1.881155 1.459739 2.285696 2.333762 2.393001 2.530969 2.633903 2.353666 3.074587 2.298995 2.179864 2.306076 2.632236 2.685423 2.485812 2.489541 2.684357 2.299078 2.782679 3.339421 2.966050 3.739771 3.046177 2.936316 2.802364 2.871888 2.740761 2.497621 2.499827 2.708709 2.759863 2.793682 2.977813 2.998814 2.697446 2.788232 2.922887 2.909076 2.844111 3.596568 3.054165 5.346348 5.440563 13.847799 13.847466 13.934609 29.732652 57.410435 57.402090 57.391302 57.390971 57.405656 57.404293 57.398745 57.398560 57.382865 80.068585 105.842485 105.840620 495.189312 9.471792049084D+02 PT1040.099S 2017-07-21T17:17:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N C C C C C C C C C H H H H H H H H H 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156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07974 -18.80526 -18.80341 -14.05063 -10.00191 -9.98371 -9.98302 -9.98135 -9.96055 -9.95862 -9.91874 -9.91523 -9.91495 -7.68131 -5.70527 -5.69481 -5.69437 -0.98174 -0.97944 -0.90068 -0.79565 -0.73492 -0.70503 -0.69741 -0.65244 -0.64705 -0.61544 -0.55007 -0.51929 -0.47279 -0.46670 -0.45210 -0.44822 -0.42571 -0.42018 -0.39664 -0.39576 -0.38842 -0.38628 -0.36594 -0.35802 -0.35055 -0.34427 -0.31186 -0.29783 -0.29482 -0.28285 -0.23038 -0.21999 -0.20417 -0.20039 -0.07311 -0.03522 -0.02713 0.01360 0.02762 0.03666 0.04186 0.07915 0.08263 0.08938 0.10298 0.12836 0.13959 0.14659 0.15940 0.16168 0.16211 0.16829 0.17912 0.18931 0.20675 0.21987 0.22594 0.22756 0.24163 0.24966 0.26840 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22731 0.97814 1.00790 1.09715 0.81571 1.78861 1.80328 1.80322 0.21354 0.21049 0.21055 0.56264 0.75529 0.75323 0.29022 0.80047 0.81257 1.13233 0.85935 0.94602 0.90281 0.97998 1.13945 1.30906 0.16055 0.36271 0.47810 1.13233 0.85936 0.94573 0.90272 1.15999 0.95779 1.31092 0.36797 0.15492 0.48010 1.15904 0.83120 0.83816 0.51128 1.01599 1.06944 1.04543 -0.40543 0.30615 0.32935 1.17447 0.81401 0.77820 0.29422 0.87808 0.84873 0.80283 -0.13670 -0.07753 0.20298 1.17447 0.81394 0.77635 0.31391 0.93885 0.78532 0.80289 -0.12488 -0.07454 0.19629 1.17423 0.81410 0.74002 0.56456 0.93555 0.89242 0.83492 0.16853 0.10887 0.28404 1.17433 0.81416 0.76332 0.27529 0.80574 0.95107 0.83801 -0.14188 -0.25099 0.20597 1.17427 0.81408 0.74483 0.57737 0.89192 0.93794 0.81881 0.14927 0.20075 0.24646 1.17424 0.81410 0.74076 0.56203 0.91253 0.90706 0.83995 0.18536 0.13196 0.29162 1.17435 0.81431 0.74890 0.69030 0.69231 0.97635 0.96605 0.06278 0.22327 0.18635 1.17435 0.81432 0.74876 0.69020 0.87017 0.79748 0.96714 0.15618 0.12962 0.18684 1.17451 0.81434 0.79632 0.77816 0.98419 0.77833 0.79072 0.23322 0.21984 0.21471 0.50967 0.22042 0.50787 0.21237 0.51188 0.21887 0.51262 0.23893 0.51150 0.26304 0.51152 0.26305 0.51262 0.23933 0.51158 0.26259 0.51157 0.26254 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 S O O N C C C C C C C C C H H H H H H H H H 0.128594 -0.270368 -0.271815 0.299383 0.420714 0.397402 -0.517230 0.564980 -0.555706 -0.559615 -0.534971 -0.535064 -0.784335 0.269914 0.279763 0.269256 0.248450 0.225455 0.225422 0.248051 0.225827 0.225894 0.00000 1.61652169e+00 1.02472351e+00 9.93162523e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1088 2.6046 0.2524 4.8713 -88.6863 -74.2319 -85.6064 -10.1708 -0.0723 -0.5222 -5.8448 8.6096 -2.7648 -10.1708 -0.0723 -0.5222 252.0778 76.0630 1.7257 37.8135 2.2522 8.5008 39.0922 8.9461 0.8645 -0.6216 -3938.2260 -1399.2256 -116.9485 -378.7864 -109.6961 -199.9930 -10.2708 -106.9369 -11.4439 -904.8591 -660.1690 -295.4288 -14.7136 -34.7670 -66.3644 0 -950.8045844 3.792E-9 2.456E-4 -4.3454572,6.4010502,-2.055593,-7.5617159,-0.0537723,-0.388223 C01[X(C9H9N1O2S1)] 1.6165217 1.0247235 0.0993163 @ -0.000386339 -0.000030399 -0.000060404 0.000357492 0.000084150 0.000034937 -0.000238480 0.000165486 -0.000000862 0.000859530 -0.000077542 0.000149179 0.000167003 0.000127487 0.000008646 0.000211444 0.000034592 -0.000012625 0.000048691 0.000314514 -0.000026062 0.000088075 0.000319486 -0.000009381 -0.000372734 -0.000569608 -0.000037605 -0.000830158 -0.000107438 -0.000045015 -0.000464284 -0.000578367 -0.000034526 0.000724847 -0.000091833 0.000048555 -0.000057426 0.000013916 0.000014797 0.000014705 -0.000135618 0.000003984 -0.000002064 0.000095433 -0.000000981 0.000170265 0.000040184 0.000007516 -0.000016890 0.000048710 -0.000005334 0.000111958 0.000201656 0.000018934 0.000115198 0.000200197 -0.000012890 -0.000042560 -0.000038664 0.000000393 -0.000231147 -0.000015466 -0.000033718 -0.000227127 -0.000000876 -0.000007537 186.16679999999997 AuxInfo=1/0/N:11,12,9,10,7,13,8,5,6,4,2,3,1/E:(1,2)(3,4)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,13.1/rA:22S1OON2C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s2;s3;s5s6;s4;s5s8;s6s8;s2;s3;s1s4;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000145422 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:11,12,9,10,7,13,8,5,6,4,2,3,1/E:(1,2)(3,4)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,13.1/rA:22S1OON2C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s2;s3;s5s6;s4;s5s8;s6s8;s2;s3;s1s4;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28578.inp" -scrdir="/scratch/" chk=000145422-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000853 0.000234 0.189724 0.030127 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.101697e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 785.6298827515 156 360 156 51 51 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 0 186.16679999999997 AuxInfo=1/0/N:11,12,9,10,7,13,8,5,6,4,2,3,1/E:(1,2)(3,4)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,13.1/rA:22S1OON2C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s2;s3;s5s6;s4;s5s8;s6s8;s2;s3;s1s4;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.366896 0.000000 7.505230 4.853894 0.000000 2.836689 4.788849 4.899277 0.000000 6.450129 1.399076 3.673078 3.701405 0.000000 6.437878 3.751348 1.400805 3.693974 2.437903 0.000000 7.045882 2.482943 2.371041 4.209212 1.410640 1.418960 0.000000 4.220082 3.672476 3.751981 1.383399 2.435115 2.434348 2.825828 0.000000 5.069974 2.372174 4.226829 2.416865 1.417383 2.829695 2.462123 1.411298 0.000000 5.064811 4.234178 2.483107 2.418897 2.838091 1.410102 2.467534 1.425807 2.474386 0.000000 8.776358 1.467140 5.067466 6.112898 2.451358 4.291529 2.873496 4.885131 3.719271 5.139007 0.000000 7.414376 6.170748 1.467148 5.149384 4.889450 2.453372 3.719678 4.298583 5.138592 2.874252 6.505727 0.000000 1.630896 5.855660 5.981286 1.205793 4.857528 4.847224 5.414994 2.589188 3.509802 3.507251 7.229061 6.053416 0.000000 8.137071 2.801204 2.531957 5.300542 2.204316 2.159704 1.092201 3.917302 3.467794 3.437221 2.597047 3.996923 6.506247 0.000000 4.903246 2.566735 5.318278 2.678900 2.177471 3.921831 3.446029 2.188321 1.092194 3.469018 4.031089 6.211745 3.518535 4.369524 0.000000 4.845301 5.324591 2.794059 2.637778 3.929555 2.199832 3.469515 2.177330 3.451060 1.091847 6.214500 2.589884 3.465829 4.350588 4.356610 0.000000 9.370403 2.048557 6.166699 6.836380 3.325135 5.356868 3.945100 5.704761 4.420274 6.117299 1.099631 7.602341 7.888499 3.690794 4.491194 7.204407 0.000000 9.098499 2.133120 4.822640 6.386770 2.773706 4.215015 2.859861 5.112857 4.088051 5.187622 1.106764 6.261527 7.528293 2.390104 4.526339 6.221504 1.804945 0.000000 9.103283 2.133127 4.824035 6.389599 2.774948 4.216906 2.860724 5.115529 4.090197 5.190353 1.106740 6.264813 7.532090 2.389153 4.528401 6.224635 1.804887 1.811450 0.000000 8.489730 6.902407 2.048993 6.247836 5.706820 3.327436 4.419472 5.363044 6.114616 3.945926 7.042286 1.099660 7.149193 4.453045 7.200642 3.683685 8.140097 6.714702 6.717573 0.000000 7.006240 6.441434 2.133426 4.915825 5.122684 2.777177 4.092487 4.225978 5.193506 2.861427 6.898641 1.106747 5.726267 4.498750 6.223732 2.382529 7.977991 6.819660 6.578658 1.804443 0.000000 7.006511 6.437133 2.132986 4.916788 5.119320 2.775703 4.089273 4.225527 5.191310 2.861800 6.892883 1.106732 5.726937 4.495029 6.221383 2.385475 7.971808 6.568614 6.817730 1.804551 1.811778 0.000000 C9H9NO2S 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 0 186.16679999999997 AuxInfo=1/0/N:11,12,9,10,7,13,8,5,6,4,2,3,1/E:(1,2)(3,4)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,13.1/rA:22S1OON2C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s2;s3;s5s6;s4;s5s8;s6s8;s2;s3;s1s4;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8731890 0.3480389 0.2496645 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= 5050 NPrTT= 25499 LenC2= 4514 LenP2D= 15239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.49D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -950.646959905130 -950.650067473056 -0.003107567926 -950.721633199444 -0.071565726388 -950.502766056861 0.218867142583 -950.789114384985 -0.286348328124 -950.803573377769 -0.014458992785 -950.804541516713 -0.000968138944 -950.804660475808 -0.000118959094 -950.804663762941 -0.000003287133 -950.804665947703 -0.000002184762 -950.804551636353 0.000114311350 -950.804551597731 0.000000038623 -950.804551589849 0.000000007881 -950.804551848262 -0.000000258413 -950.804551868789 -0.000000020527 -950.804551869204 -0.000000000415 -950.804551869243 -0.000000000039 -950.804551869265 -0.000000000022 -950.804551869 18 9.471794211071e+02 -3.806827707713e+03 1.123213851985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929937. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 7.14D+02 1.70D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 3.64D+02 6.60D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 2.49D+00 2.15D-01. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 3.53D-03 1.42D-02. 50 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 1.80D-06 4.03D-04. 12 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 5.06D-10 3.23D-06. 2 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 7.45D-14 4.11D-08. 1 vectors produced by pass 7 Test12= 7.76D-15 1.45D-09 XBig12= 1.30D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.01D-15 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.496 1.031 136.915 -0.080 -0.006 58.883 508.178 10.776 249.550 -0.387 -0.025 86.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT797.900S 2017-07-21T17:20:48.000+02:00 -88.07973 -18.80526 -18.80341 -14.05063 -10.00190 -9.98371 -9.98301 -9.98133 -9.96055 -9.95862 -9.91873 -9.91522 -9.91494 -7.68131 -5.70527 -5.69480 -5.69436 -0.98174 -0.97944 -0.90068 -0.79565 -0.73491 -0.70503 -0.69741 -0.65244 -0.64704 -0.61543 -0.55007 -0.51928 -0.47278 -0.46670 -0.45210 -0.44821 -0.42570 -0.42018 -0.39663 -0.39576 -0.38842 -0.38628 -0.36594 -0.35802 -0.35054 -0.34426 -0.31185 -0.29783 -0.29482 -0.28285 -0.23037 -0.21999 -0.20417 -0.20039 -0.07311 -0.03521 -0.02713 0.01360 0.02763 0.03666 0.04186 0.07915 0.08264 0.08939 0.10298 0.12837 0.13961 0.14661 0.15940 0.16168 0.16212 0.16830 0.17915 0.18934 0.20676 0.21988 0.22593 0.22758 0.24163 0.24970 0.26842 0.28014 0.28632 0.29150 0.29780 0.30118 0.30896 0.33179 0.34340 0.34788 0.35724 0.36094 0.38510 0.38880 0.40371 0.40865 0.41154 0.41753 0.43034 0.44209 0.46392 0.48686 0.55784 0.56232 0.56444 0.57200 0.59364 0.60069 0.62608 0.65234 0.65628 0.67704 0.68823 0.74417 0.76405 0.76820 0.79439 0.79733 0.84275 0.84510 0.85262 0.89293 0.91820 0.94074 0.96892 1.00676 1.04016 1.04154 1.04270 1.06644 1.08056 1.09268 1.09624 1.16577 1.20156 1.21995 1.27078 1.31562 1.34392 1.44155 1.74082 1.80711 5.10711 5.10849 5.18372 7.41582 22.26654 22.39208 22.50133 22.50516 22.52585 22.53338 22.66679 22.67996 22.76231 31.47808 41.53173 41.56258 191.65425 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 S O O N C C C C C C C C C H H H H H H H H H 0.128561 -0.270394 -0.271826 0.299350 0.420891 0.397559 -0.517431 0.565033 -0.555720 -0.559755 -0.534976 -0.535063 -0.784269 0.269975 0.279755 0.269220 0.248439 0.225461 0.225429 0.248066 0.225813 0.225884 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N C C C C C C C C C 0.128561 -0.270394 -0.271826 0.299350 0.420891 0.397559 -0.247456 0.565033 -0.275966 -0.290535 0.164353 0.164700 -0.784269 0.00000 1.75823814e+00 7.62733613e-01 4.30749969e-03 2.42496113e+02 1.03081174e+00 1.36915495e+02 -8.02072030e-02 -6.39911669e-03 5.88832836e+01 -7.0582 -6.8497 -5.8706 -0.0023 -0.0016 -0.0014 20.8831 52.3853 90.4732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8765 52.3782 90.4653 102.4620 167.2454 191.9541 198.5861 229.1145 252.6074 259.2546 268.7868 313.9233 355.8959 412.8402 418.2803 423.9621 490.1642 519.9128 599.2898 605.7403 609.4117 681.7423 749.6766 824.0308 843.4160 870.3492 881.4969 960.6031 977.6951 1039.1916 1043.2406 1110.6985 1112.0325 1140.9475 1152.7509 1165.2234 1174.9166 1260.3782 1322.0844 1401.0389 1422.5708 1439.1018 1451.5027 1456.3847 1466.1121 1466.7773 1472.7936 1475.8640 1593.7479 1605.6865 2199.7698 2966.0861 2966.2295 3057.6260 3057.8413 3128.4775 3129.5692 3183.3649 3185.1892 3187.7823 8.9757 5.7561 3.3331 3.6977 3.5755 1.6100 1.5228 3.9793 4.1285 2.0218 2.1805 7.4586 6.2538 8.4903 5.8343 11.8578 6.2236 5.3917 4.2218 4.5618 4.0584 1.7227 11.0510 1.5010 1.5435 1.9297 7.2743 8.4122 6.3647 2.9426 2.4471 1.2586 1.2582 1.6140 1.3665 1.8228 2.2239 1.2472 6.5719 7.4457 1.4766 1.4055 2.0652 1.9517 1.0501 1.0501 1.0829 1.2866 6.1626 7.0099 12.8835 1.0324 1.0325 1.1044 1.1045 1.1000 1.1000 1.0920 1.0914 1.0936 0.0023 0.0093 0.0161 0.0229 0.0589 0.0350 0.0354 0.1231 0.1552 0.0801 0.0928 0.4331 0.4667 0.8526 0.6014 1.2558 0.8810 0.8587 0.8933 0.9862 0.8880 0.4717 3.6593 0.6005 0.6469 0.8613 3.3303 4.5735 3.5845 1.8723 1.5692 0.9148 0.9167 1.2379 1.0699 1.4581 1.8087 1.1673 6.7680 8.6111 1.7605 1.7150 2.5636 2.4390 1.3298 1.3311 1.3840 1.6511 9.2226 10.6484 36.7315 5.3516 5.3526 6.0833 6.0846 6.3432 6.3477 6.5203 6.5238 6.5474 0.0675 1.0187 8.6478 2.3869 4.3219 0.7354 1.8127 2.2658 0.9138 0.2231 0.5715 4.0192 0.7396 0.9860 1.5590 0.3539 4.2729 11.1405 0.0267 0.0642 0.7307 25.8721 92.9370 3.2305 15.1608 84.5752 14.5204 32.3794 10.0139 64.3293 45.2002 0.1139 0.2019 110.3279 0.3694 149.0796 48.6817 1.8806 72.4855 21.7705 45.6287 1.9300 54.9141 60.1791 12.9759 15.3273 15.8139 32.2131 297.4286 304.9789 1338.2671 71.7616 40.8688 7.5672 80.5397 23.0255 21.9000 1.2475 0.8841 0.2409 16 8 8 7 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