Gaussian 09 GINC-KIMIK2021 CBGUSER 000238495 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 140.09839999999997 0 1 AuxInfo=1/0/N:8,5,11,10,4,9,7,6,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.1/rA:21O1N2N2CCC3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5;s3s7;s2;s3s10;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10823.inp" -scrdir="/scratch/" chk=000238495.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 (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 1 2 2 3 3 4 4 4 4 5 5 5 5 7 8 8 8 9 10 10 11 6 7 10 9 11 6 7 12 13 6 8 14 15 9 16 17 18 19 11 20 21 1.2069 1.3609 1.3579 1.3525 1.3585 1.5314 1.4947 1.1136 1.1131 1.5094 1.5225 1.1119 1.1119 1.4217 1.1001 1.0973 1.0955 1.0976 1.4114 1.0957 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 7 9 6 6 6 7 7 12 6 6 6 8 8 14 1 1 4 2 2 4 5 5 5 16 16 17 3 3 7 2 2 11 3 3 10 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 10 11 7 12 13 12 13 13 8 14 15 14 15 15 4 5 5 4 9 9 16 17 18 17 18 18 7 19 19 11 20 20 10 21 21 117.5097 117.4726 111.064 109.9317 109.2701 110.7746 110.3236 105.3143 111.9895 108.5302 110.5544 110.2099 110.4452 104.8557 120.0841 124.6557 115.2425 117.7664 120.8146 121.4191 111.2365 111.5901 111.4311 106.6815 107.9115 107.7683 121.4771 117.0634 121.4589 121.3891 116.6254 121.9855 121.3338 116.7021 121.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 11 11 9 9 7 7 12 12 13 13 6 6 12 12 13 13 8 8 14 14 15 15 6 6 6 14 14 14 15 15 15 2 2 4 4 2 2 20 20 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 7 7 10 10 9 9 11 11 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 4 9 11 20 7 19 10 21 1 5 1 5 1 5 2 9 2 9 2 9 1 4 1 4 1 4 16 17 18 16 17 18 16 17 18 3 19 3 19 3 21 3 21 -179.4179 0.5415 -0.0794 179.8803 0.173 -179.547 0.2937 -179.7957 -106.2611 75.2034 130.7845 -47.7509 15.6722 -162.8632 -102.092 77.9489 20.3755 -159.5836 136.5904 -43.3687 20.7905 -160.7501 -101.0991 77.3603 144.415 -37.1257 -51.5407 67.4708 -172.0048 69.3816 -171.6069 -51.0825 -175.2264 -56.2149 64.3095 -0.6125 179.0952 179.3454 -0.9469 -0.3545 179.7396 179.6879 -0.218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3559 LenP2D= 12668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.95D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00247 0.00460 0.00507 0.01502 0.01897 0.01987 0.02051 0.02238 0.02377 0.02574 0.03730 0.03898 0.05207 0.05349 0.05595 0.05643 0.06098 0.09438 0.09748 0.12797 0.13211 0.15728 0.15993 0.15997 0.16003 0.16021 0.16189 0.16975 0.21922 0.22332 0.23152 0.23798 0.24769 0.25311 0.25620 0.28689 0.30775 0.31499 0.32172 0.32338 0.32356 0.32558 0.33621 0.33858 0.33956 0.34164 0.34171 0.34221 0.35283 0.39881 0.43646 0.49564 0.51526 0.52840 0.53903 0.84413 RFO step: Lambda=-4.91295570D-08. 1 2 3 0.00188161 0.00000182 0.00000000 0.00000115 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D37 D38 D39 D40 D41 D42 D43 2.37518 2.59295 2.57890 2.57846 2.58386 2.93245 2.86649 2.08575 2.08331 2.87878 2.90525 2.10067 2.09731 2.68840 2.08507 2.08606 2.08689 2.06877 2.67390 2.06927 2.06840 2.04155 2.03152 1.92277 1.91315 1.88795 1.89462 1.92533 1.92011 1.99153 1.86680 1.87431 1.93475 1.95974 1.82685 2.10083 2.15761 2.02455 2.05147 2.10558 2.12586 1.93770 1.93553 1.93062 1.87010 1.89606 1.89199 2.13679 2.03563 2.11076 2.12798 2.03689 2.11831 2.12294 2.03838 2.12186 3.12281 0.00629 -0.00380 3.13786 0.00084 -3.13791 0.00175 -3.14053 -1.63899 1.48202 2.56044 -0.60174 0.46675 -2.69543 -1.40219 1.71402 0.69279 -2.47418 2.79785 -0.36913 0.14466 -2.97560 -2.00153 1.16139 2.32865 -0.79162 -1.01157 1.06541 -3.11795 1.09722 -3.10898 -1.00916 3.13366 -1.07253 1.02728 -0.00505 3.13358 -3.12049 0.01814 -0.00027 -3.14114 3.14126 0.00038 -0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00007 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00018 -0.00009 0.00005 -0.00002 -0.00013 -0.00002 0.00006 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00021 -0.00018 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00011 -0.00005 0.00006 -0.00011 -0.00003 -0.00008 0.00012 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00006 -0.00010 0.00001 -0.00002 0.00004 0.00028 -0.00013 0.00023 -0.00042 -0.00040 -0.00040 -0.00038 -0.00031 -0.00029 0.00257 0.00273 0.00245 0.00262 0.00241 0.00257 -0.00005 -0.00007 0.00003 0.00001 0.00010 0.00008 -0.00025 -0.00029 -0.00029 -0.00031 -0.00035 -0.00035 -0.00043 -0.00048 -0.00047 0.00008 -0.00017 -0.00009 -0.00034 0.00011 -0.00026 0.00014 -0.00023 0.00003 -0.00003 0.00004 -0.00001 0.00005 -0.00023 0.00007 0.00006 0.00000 -0.00002 0.00004 0.00007 -0.00007 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00000 0.00000 0.00004 0.00001 0.00038 -0.00006 0.00002 -0.00009 -0.00008 -0.00017 -0.00003 -0.00023 0.00034 -0.00023 0.00006 0.00010 0.00000 -0.00013 0.00014 0.00010 -0.00003 -0.00007 -0.00005 0.00000 -0.00002 0.00003 0.00007 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00015 0.00016 0.00061 -0.00001 0.00018 -0.00046 0.00059 -0.00025 -0.00176 -0.00127 -0.00185 -0.00135 -0.00162 -0.00112 0.00017 0.00016 0.00026 0.00026 -0.00004 -0.00005 0.00247 0.00195 0.00295 0.00244 0.00279 0.00227 0.00117 0.00119 0.00113 0.00068 0.00069 0.00063 0.00069 0.00071 0.00065 -0.00058 0.00009 -0.00057 0.00010 -0.00103 -0.00016 -0.00038 0.00050 0.00005 -0.00006 0.00004 0.00000 0.00006 -0.00040 -0.00001 0.00011 -0.00002 -0.00015 0.00002 0.00013 -0.00007 0.00001 -0.00004 -0.00002 -0.00005 0.00001 -0.00010 -0.00001 0.00000 0.00003 -0.00002 0.00059 -0.00024 0.00005 -0.00011 -0.00011 -0.00017 -0.00005 -0.00024 0.00045 -0.00027 0.00012 -0.00001 -0.00003 -0.00021 0.00026 0.00010 -0.00002 -0.00007 -0.00008 -0.00001 0.00000 0.00002 0.00011 -0.00004 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00020 0.00006 0.00062 -0.00003 0.00022 -0.00018 0.00046 -0.00002 -0.00218 -0.00167 -0.00225 -0.00174 -0.00193 -0.00141 0.00274 0.00289 0.00272 0.00287 0.00237 0.00252 0.00242 0.00189 0.00298 0.00245 0.00289 0.00236 0.00093 0.00089 0.00084 0.00037 0.00034 0.00028 0.00026 0.00023 0.00017 -0.00050 -0.00008 -0.00066 -0.00023 -0.00093 -0.00042 -0.00024 0.00027 2.37523 2.59289 2.57894 2.57846 2.58392 2.93205 2.86648 2.08586 2.08329 2.87863 2.90527 2.10080 2.09724 2.68840 2.08503 2.08604 2.08684 2.06877 2.67380 2.06927 2.06840 2.04158 2.03149 1.92336 1.91291 1.88800 1.89451 1.92523 1.91993 1.99147 1.86657 1.87476 1.93447 1.95987 1.82684 2.10079 2.15740 2.02480 2.05157 2.10556 2.12578 1.93763 1.93552 1.93062 1.87011 1.89617 1.89195 2.13680 2.03559 2.11079 2.12797 2.03689 2.11832 2.12295 2.03833 2.12190 3.12301 0.00634 -0.00318 3.13783 0.00106 -3.13809 0.00221 -3.14055 -1.64117 1.48035 2.55819 -0.60347 0.46482 -2.69684 -1.39946 1.71690 0.69551 -2.47131 2.80022 -0.36660 0.14709 -2.97372 -1.99855 1.16384 2.33154 -0.78926 -1.01065 1.06631 -3.11712 1.09759 -3.10864 -1.00888 3.13393 -1.07230 1.02746 -0.00555 3.13350 -3.12114 0.01791 -0.00119 -3.14156 3.14102 0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.006090 0.001881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.162613e-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 1 2 2 3 3 4 4 4 4 5 5 5 5 7 8 8 8 9 10 10 11 6 7 10 9 11 6 7 12 13 6 8 14 15 9 16 17 18 19 11 20 21 1.2569 1.3721 1.3647 1.3645 1.3673 1.5518 1.5169 1.1037 1.1024 1.5234 1.5374 1.1116 1.1098 1.4226 1.1034 1.1039 1.1043 1.0947 1.415 1.095 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 9 6 6 6 7 7 12 6 6 6 8 8 14 1 1 4 2 2 4 5 5 5 16 16 17 3 3 7 2 2 11 3 3 10 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 10 11 7 12 13 12 13 13 8 14 15 14 15 15 4 5 5 4 9 9 16 17 18 17 18 18 7 19 19 11 20 20 10 21 21 116.9724 116.3974 110.1668 109.6156 108.1718 108.5539 110.3134 110.0141 114.1061 106.96 107.3898 110.8528 112.285 104.6708 120.3686 123.6222 115.9979 117.5405 120.6408 121.8026 111.0221 110.8975 110.6165 107.1486 108.6361 108.4029 122.4289 116.6333 120.9376 121.9243 116.7052 121.3705 121.6354 116.7908 121.5738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 11 11 9 9 7 7 12 12 13 13 6 6 12 12 13 13 8 8 14 14 15 15 6 6 6 14 14 14 15 15 15 2 2 4 4 2 2 20 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 7 7 10 10 9 9 11 11 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 4 9 11 20 7 19 10 21 1 5 1 5 1 5 2 9 2 9 2 9 1 4 1 4 1 4 16 17 18 16 17 18 16 17 18 3 19 3 19 3 21 3 178.9237 0.3603 -0.2178 179.7861 0.0481 -179.7889 0.1 -179.9391 -93.9072 84.9133 146.7025 -34.4769 26.7428 -154.4366 -80.3398 98.2059 39.6942 -141.7601 160.305 -21.1493 8.2886 -170.4894 -114.6792 66.5429 133.4216 -45.3563 -57.9589 61.0438 -178.6456 62.866 -178.1314 -57.8207 179.5458 -61.4516 58.8591 -0.2894 179.5407 -178.7906 1.0394 -0.0152 -179.9742 179.9808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:8,5,11,10,4,9,7,6,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.1/rA:21O1N2N2CCC3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5;s3s7;s2;s3s10;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.402276 0.000000 4.917070 2.825077 0.000000 2.377941 2.445652 3.788239 0.000000 2.409698 3.535247 5.130963 2.568095 0.000000 1.206858 3.375003 4.467429 1.531408 1.509430 0.000000 3.316578 1.360872 2.420414 1.494671 3.192713 2.494915 0.000000 2.829800 4.755819 5.872423 3.882191 1.522549 2.513479 4.359863 0.000000 3.666494 2.419768 1.352496 2.543741 4.140898 3.248542 1.421672 4.996253 0.000000 5.462548 1.357873 2.414885 3.686604 4.627704 4.530534 2.324407 5.645579 2.716413 0.000000 5.679243 2.414977 1.358522 4.216193 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13247 0.85919 0.97742 0.83388 1.20840 1.14104 1.05279 0.37833 0.22684 0.35080 1.15978 0.83027 0.89281 0.74569 0.94156 1.02089 0.95742 0.14059 0.06790 0.25133 1.15980 0.83030 0.89617 0.73652 0.93694 1.02834 0.94943 0.13247 0.05899 0.24518 1.17419 0.81409 0.72297 0.73310 0.87068 0.95370 0.89123 0.07898 0.21386 0.15346 1.17422 0.81421 0.72646 0.62123 0.90693 0.89137 0.89907 0.14063 0.16115 0.14083 1.17463 0.81384 0.79751 0.33515 0.84010 0.89820 0.73100 0.04976 0.04079 0.09186 1.17442 0.81406 0.77219 0.35328 0.85323 0.86829 0.83985 0.03654 -0.03097 0.10289 1.17420 0.81439 0.72469 0.67907 0.90419 0.93569 0.88617 0.19576 0.21667 0.15882 1.17440 0.81411 0.76759 0.51373 0.82277 0.96012 0.81110 0.15290 0.20928 0.16977 1.17443 0.81421 0.77546 0.46510 0.82231 0.95826 0.80755 0.13920 0.18065 0.16505 1.17442 0.81426 0.77362 0.46046 0.88197 0.86194 0.84686 0.17900 0.06525 0.19868 0.50144 0.25687 0.50299 0.24944 0.50414 0.25901 0.50606 0.23641 0.50902 0.24961 0.51262 0.26447 0.51412 0.26617 0.51237 0.22088 0.51379 0.24153 0.51348 0.23896 0.3328 2.6239 -0.8189 2.7688 -65.3754 -69.1756 -64.7565 -1.4939 0.7949 4.1558 1.0605 -2.7398 1.6793 -1.4939 0.7949 4.1558 59.0429 45.1925 18.8870 39.4918 48.3454 6.2892 10.6545 8.8668 10.9626 10.3498 -1827.9862 -496.6991 -340.2936 -105.1033 -63.5621 -131.4647 -30.4325 -73.0314 -20.2320 -422.1741 -361.9210 -145.9415 5.1849 -35.9033 -27.7244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:8,5,11,10,4,9,7,6,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.1/rA:21O1N2N2CCC3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5;s3s7;s2;s3s10;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.168760 0.000000 4.960093 2.853796 0.000000 2.441298 2.471518 3.831641 0.000000 2.453750 3.401803 5.492387 2.607907 0.000000 1.256890 3.197423 4.627446 1.551787 1.523383 0.000000 3.280079 1.372129 2.442853 1.516881 3.328335 2.516345 0.000000 2.874850 4.629895 6.458599 3.974022 1.537391 2.568534 4.583820 0.000000 3.795048 2.428243 1.364461 2.568911 4.511139 3.454750 1.422638 5.578414 0.000000 5.216014 1.364694 2.429249 3.716017 4.583691 4.395993 2.333183 5.626546 2.716175 0.000000 5.551227 2.430378 1.367320 4.252077 5.499890 4.989571 2.735362 6.460083 2.321688 1.414967 0.000000 3.268605 2.622707 4.526977 1.103734 2.705031 2.185463 2.141174 4.216650 3.375933 3.948358 4.728625 0.000000 2.578858 3.367344 4.041464 1.102438 3.482871 2.165748 2.162722 4.721904 2.686629 4.480351 4.751347 1.807346 0.000000 3.102456 3.915505 6.212001 2.878423 1.111626 2.131754 3.867700 2.194535 5.154877 5.192938 6.206441 2.580507 3.670198 0.000000 3.201383 2.629411 5.026352 2.723736 1.109848 2.136136 2.975344 2.211203 4.239698 3.717843 4.788929 2.713582 3.774798 1.758522 0.000000 2.780084 5.447311 7.086046 4.330358 2.190439 2.829270 5.178632 1.103369 6.089719 6.513863 7.255404 4.612032 4.872236 2.566666 3.126076 0.000000 2.913829 4.615083 6.086152 4.249271 2.189262 2.850983 4.565663 1.103893 5.354881 5.412532 6.092530 4.704834 4.977261 3.114221 2.576410 1.776025 0.000000 3.962712 5.131727 7.218245 4.784506 2.186034 3.517122 5.329137 1.104334 6.420968 6.069181 7.044812 4.838328 5.619641 2.528879 2.556176 1.793245 1.791046 0.000000 3.661793 3.420575 2.097483 2.806837 4.925338 3.623769 2.196297 5.921501 1.094744 3.810910 3.304785 3.728434 2.494801 5.531608 4.880888 6.252471 5.707654 6.867545 0.000000 6.044248 2.098706 3.421679 4.569284 5.043429 5.144537 3.315248 6.002974 3.811186 1.095012 2.194158 4.630269 5.423958 5.592940 4.038585 6.981671 5.806060 6.262735 4.905921 0.000000 6.560274 3.422574 2.101604 5.346611 6.490339 6.043284 3.829909 7.364358 3.305190 2.195908 1.094549 5.802258 5.824444 7.221661 5.724870 8.196461 6.916665 7.895511 4.188632 2.558101 0.000000 2.1839127 0.6405925 0.5695251 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3545 LenP2D= 12565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.00D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.716268065056 -494.691875674302 0.024392390754 -494.830306418409 -0.138430744107 -494.882216283660 -0.051909865251 -494.898415136897 -0.016198853237 -494.900040896204 -0.001625759307 -494.900251945735 -0.000211049531 -494.900273830771 -0.000021885036 -494.900277283163 -0.000003452392 -494.900357062101 -0.000079778938 -494.900356986819 0.000000075283 -494.900357162817 -0.000000175998 -494.900357190660 -0.000000027843 -494.900357196785 -0.000000006126 -494.900357197799 -0.000000001014 -494.900357197816 -0.000000000017 -494.900357197829 -0.000000000013 -494.900357198 17 4.929537023681e+02 -2.302853073939e+03 7.400535825693e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30930695e-01 1.03232869e+00 -3.22181755e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.029185141 -0.067569075 0.022550129 -0.002777682 0.007555964 -0.003684024 0.006176110 -0.006953316 0.008031208 0.002378266 -0.006572746 -0.023643958 -0.001421712 0.012203013 0.004474777 0.025845409 0.056240385 -0.025576026 0.004058840 -0.002252530 -0.001033686 -0.008799104 -0.001806436 0.004541988 -0.004593403 -0.002196618 -0.002916916 0.003398511 0.003766234 0.002535323 0.003900223 0.005559645 0.001524444 0.002083226 0.001916179 0.008239639 -0.002749668 0.001753387 0.006392359 0.001473977 -0.002138446 -0.000849746 0.000151412 -0.003520152 -0.003172194 -0.001185494 -0.001807627 -0.001128861 0.003179391 -0.000909952 0.003637286 -0.002574329 0.005233149 0.000704482 0.000347065 0.001609490 -0.000709469 0.000467962 -0.000515998 0.000570858 -0.000173859 0.000405449 -0.000487615 0.067569075 0.013734781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -494.907405208034 -494.907440332981 -0.000035124947 -494.907439690608 0.000000642374 -494.907440752854 -0.000001062246 -494.907440972271 -0.000000219417 -494.907440979455 -0.000000007184 -494.907440979500 -0.000000000045 -494.907440979555 -0.000000000055 -494.907440979556 0.000000000000 -494.907440980 9 4.925644311128e+02 -2.290159633505e+03 7.339951594051e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -18.766001 -14.031569 -14.030512 -9.999919 -9.976057 -9.962684 -9.959300 -9.959101 -9.923696 -9.910419 -9.886904 -0.962104 -0.918998 -0.849582 -0.748939 -0.711696 -0.676319 -0.613591 -0.601861 -0.572588 -0.486581 -0.482868 -0.470304 -0.447652 -0.432379 -0.416712 -0.396918 -0.393226 -0.385824 -0.364467 -0.356937 -0.329987 -0.323293 -0.319512 -0.309128 -0.301666 -0.265606 -0.259774 -0.211701 -0.206756 -0.101301 -0.082904 -0.061490 0.049071 0.083147 0.091279 0.101733 0.113529 0.121007 0.124666 0.136395 0.141085 0.144861 0.152806 0.169028 0.176121 0.185595 0.195125 0.199046 0.207669 0.215480 0.224730 0.250643 0.262984 0.267867 0.279082 0.292581 0.301344 0.308656 0.315143 0.330440 0.339175 0.351612 0.363825 0.373819 0.377250 0.382863 0.402501 0.410570 0.426045 0.450017 0.459443 0.481129 0.490345 0.502520 0.512044 0.531718 0.576339 0.594769 0.602031 0.608479 0.642766 0.664374 0.681368 0.725742 0.745561 0.792825 0.825643 0.847950 0.876009 0.880708 0.897243 0.932331 0.939465 0.993290 1.040181 1.046521 1.077856 1.100775 1.106854 1.125124 1.161638 1.191496 1.256426 1.307431 1.332874 1.376678 1.521155 1.660563 22.325278 22.376385 22.474920 22.566938 22.588605 22.609281 22.632860 22.664196 31.451265 31.526636 41.521378 29.116985 22.045973 22.046664 15.957094 15.955754 15.955373 15.955518 15.954475 15.954238 15.956172 15.957569 2.641131 1.793892 2.104478 1.618761 1.518374 1.558510 1.674820 1.627384 1.537434 1.507141 1.493306 1.314469 1.283335 1.139733 1.174349 1.129023 1.579157 1.197835 1.524705 1.536692 1.449646 1.464705 1.309563 1.516550 1.363941 1.301507 1.928266 1.993554 2.144140 1.856168 1.695650 1.891629 1.989395 1.135464 1.176467 1.343290 1.365202 1.295117 1.356967 1.375072 1.322861 1.195507 1.368865 1.076584 0.977985 1.112522 1.342201 1.165444 1.477960 1.313155 1.360713 1.243083 1.104544 1.261552 1.505435 1.723261 1.754424 2.046234 1.428848 1.811647 1.682157 1.632211 1.764115 1.885733 1.970401 2.283562 2.229545 2.234020 2.499168 2.244837 2.064699 2.187786 1.928304 3.196056 2.936281 2.410466 1.887989 2.111615 2.632021 2.273069 2.132956 1.970068 2.202010 2.449800 2.638187 2.656993 2.713359 2.374262 2.525359 2.773061 2.992050 2.970289 2.927214 2.767140 2.668262 2.825562 2.589910 2.622678 2.659108 2.696697 2.666422 2.923393 2.875052 3.184794 2.672870 3.220742 3.908031 5.093653 57.411015 57.409909 57.410859 57.400363 57.391657 57.401212 57.377003 57.384870 80.071751 80.067350 105.845032 4.925644311128D+02 PT967S 2018-01-11T11:40:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C H H H H H H H H H H -0.161151 -0.008248 0.025857 -0.606275 -0.476094 0.227148 0.216219 -0.689650 -0.395767 -0.302208 -0.256446 0.241688 0.247575 0.236850 0.257532 0.241373 0.222906 0.219716 0.266748 0.244671 0.247554 0.00000 -9.96268 -9.95930 -9.95910 -9.92370 -9.91042 -9.88690 -0.96210 -0.91900 -0.84958 -0.74894 -0.71170 -0.67632 -0.61359 -0.60186 -0.57259 -0.48658 -0.48287 -0.47030 -0.44765 -0.43238 -0.41671 -0.39692 -0.39323 -0.38582 -0.36447 -0.35694 -0.32999 -0.32329 -0.31951 -0.30913 -0.30167 -0.26561 -0.25977 -0.21170 -0.20676 -0.10130 -0.08290 -0.06149 0.04907 0.08315 0.09128 0.10173 0.11353 0.12101 0.12467 0.13640 0.14109 0.14486 0.15281 0.16903 0.17612 0.18559 0.19513 0.19905 0.20767 0.21548 0.22473 0.25064 0.26298 0.26787 0.27908 0.29258 0.30134 0.30866 0.31514 0.33044 0.33918 0.35161 0.36383 0.37382 0.37725 0.38286 0.40250 0.41057 0.42605 0.45002 0.45944 0.48113 0.49035 0.50252 0.51204 0.53172 0.57634 0.59477 0.60203 0.60848 0.64277 0.66437 0.68137 0.72574 0.74556 0.79283 0.82564 0.84795 0.87601 0.88071 0.89724 0.93233 0.93946 0.99329 1.04018 1.04652 1.07786 1.10077 1.10685 1.12512 1.16164 1.19150 1.25643 1.30743 1.33287 1.37668 1.52116 1.66056 22.32528 22.37639 22.47492 22.56694 22.58860 22.60928 22.63286 22.66420 31.45126 31.52664 41.52138 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 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 -18.76600 -14.03157 -14.03051 -9.99992 -9.97606 -9.96268 -9.95930 -9.95910 -9.92370 -9.91042 -9.88690 -0.96210 -0.91900 -0.84958 -0.74894 -0.71170 -0.67632 -0.61359 -0.60186 -0.57259 -0.48658 -0.48287 -0.47030 -0.44765 -0.43238 -0.41671 -0.39692 -0.39323 -0.38582 -0.36447 -0.35694 -0.32999 -0.32329 -0.31951 -0.30913 -0.30167 -0.26561 -0.25977 -0.21170 -0.20676 -0.10130 -0.08290 -0.06149 0.04907 0.08315 0.09128 0.10173 0.11353 0.12101 0.12467 0.13640 0.14109 0.14486 0.15281 0.16903 0.17612 0.18559 0.19513 0.19905 0.20767 0.21548 0.22473 0.25064 0.26298 0.26787 0.27908 0.29258 0.30134 0.30866 0.31514 0.33044 0.33918 0.35161 0.36383 0.37382 0.37725 0.38286 0.40250 0.41057 0.42605 0.45002 0.45944 0.48113 0.49035 0.50252 0.51204 0.53172 0.57634 0.59477 0.60203 0.60848 0.64277 0.66437 0.68137 0.72574 0.74556 0.79283 0.82564 0.84795 0.87601 0.88071 0.89724 0.93233 0.93946 0.99329 1.04018 1.04652 1.07786 1.10077 1.10685 1.12512 1.16164 1.19150 1.25643 1.30743 1.33287 1.37668 1.52116 1.66056 22.32528 22.37639 22.47492 22.56694 22.58860 22.60928 22.63286 22.66420 31.45126 31.52664 41.52138 0.58055 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.11931 0.00705 -0.00429 0.02373 0.02850 0.01127 0.00242 -0.01907 -0.00407 -0.00669 0.03697 0.02646 0.00069 -0.00959 0.00701 -0.00205 -0.04100 0.00537 -0.02066 0.02310 0.00102 -0.00241 -0.01470 -0.00238 -0.00067 0.00164 0.00017 0.00024 0.00007 -0.00103 -0.00112 0.00068 0.00078 -0.02274 0.00147 -0.00089 -0.00813 -0.00674 0.00691 -0.00556 0.01035 -0.00980 0.01218 0.00159 -0.00830 -0.00347 -0.00491 0.01397 0.02264 -0.03835 0.00302 -0.01508 -0.00770 -0.00796 -0.00897 -0.00444 -0.00327 0.01149 0.00547 0.00710 0.00576 0.00478 0.00891 0.00839 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13256 0.85913 0.97996 0.85966 1.19482 1.12113 1.04658 0.39925 0.26766 0.33507 1.15980 0.83027 0.89189 0.75766 1.00469 1.02520 0.88092 0.18868 0.05677 0.22534 1.15985 0.83025 0.89954 0.75023 0.99883 1.03229 0.86424 0.17794 0.05299 0.21742 1.17422 0.81409 0.72467 0.73628 0.86058 0.95371 0.88972 0.07998 0.20302 0.15210 1.17425 0.81421 0.72691 0.62848 0.89821 0.88477 0.90155 0.12719 0.16091 0.15156 1.17474 0.81385 0.79796 0.36254 0.81633 0.86897 0.73325 0.06272 0.04786 0.09420 1.17445 0.81406 0.77155 0.36231 0.87227 0.86720 0.80613 0.02260 -0.05313 0.13251 1.17423 0.81440 0.72443 0.68608 0.89112 0.92890 0.89037 0.18306 0.21077 0.17146 1.17442 0.81412 0.76967 0.50451 0.83384 0.96771 0.78421 0.15052 0.20704 0.18256 1.17444 0.81421 0.77580 0.46295 0.83433 0.96650 0.78207 0.12459 0.17552 0.18119 1.17443 0.81426 0.77405 0.46146 0.90378 0.86438 0.81595 0.18129 0.05477 0.20428 0.50618 0.25860 0.50716 0.24848 0.50522 0.26572 0.50293 0.22516 0.50849 0.25924 0.50907 0.26444 0.51037 0.27688 0.51392 0.22685 0.51394 0.24221 0.51345 0.23868 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C H H H H H H H H H H -0.195821 -0.021215 0.016412 -0.588365 -0.468034 0.227580 0.230064 -0.674808 -0.388599 -0.291606 -0.248647 0.235220 0.244354 0.229067 0.271908 0.232269 0.226497 0.212752 0.259239 0.243858 0.247877 0.00000 1.08277795e-01 1.06861927e+00 -5.54501173e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2752 2.7162 -1.4094 3.0724 -66.9708 -68.5757 -63.2672 -0.6084 3.0618 5.9325 -0.6996 -2.3045 3.0041 -0.6084 3.0618 5.9325 40.3440 46.2451 14.9891 35.6785 48.6980 2.0189 12.1800 10.0382 3.9890 5.9005 -2004.5223 -500.9117 -272.2353 -32.6858 -29.1321 -85.3019 -19.7679 -49.2530 -36.9605 -449.7792 -372.0316 -132.6795 15.7160 -16.0586 -12.9050 0 -494.907441 6.951E-9 2.538E-5 -0.5201373,-1.7133087,2.2334461,-0.4523491,2.276349,4.4106877 C01 [X(C8H10N2O1)] 0.1082778 1.0686193 -0.5545012 @ -0.000014969 0.000020776 -0.000028288 -0.000003139 -0.000033941 -0.000011449 -0.000015277 -0.000011489 0.000003121 -0.000095147 -0.000023626 0.000082965 0.000066928 -0.000021644 0.000030068 0.000047288 0.000029666 -0.000034106 0.000031588 0.000018339 0.000009564 -0.000015559 0.000011948 -0.000005532 -0.000010515 0.000002592 0.000009733 0.000016352 -0.000008638 0.000047916 0.000001165 0.000034870 -0.000040940 0.000013162 -0.000008198 -0.000028958 0.000007585 -0.000001290 -0.000007009 -0.000027820 -0.000009193 -0.000017363 -0.000015902 0.000001871 -0.000008090 0.000008679 0.000005288 0.000001324 -0.000004890 0.000012493 -0.000004017 0.000008556 -0.000006709 -0.000002573 0.000000158 -0.000004761 0.000001006 0.000002569 -0.000002201 -0.000004210 -0.000000813 -0.000006154 0.000006841 140.09839999999997 AuxInfo=1/0/N:8,5,11,10,4,9,7,6,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.1/rA:21O1N2N2CCC3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5;s3s7;s2;s3s10;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000238495 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:8,5,11,10,4,9,7,6,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.1/rA:21O1N2N2CCC3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5;s3s7;s2;s3s10;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31720.inp" -scrdir="/scratch/" chk=000238495-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 000238495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 (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| 0.000120 0.000036 0.062665 0.023791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.947827e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.6926045865 130 304 130 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 140.09839999999997 AuxInfo=1/0/N:8,5,11,10,4,9,7,6,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.1/rA:21O1N2N2CCC3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5;s3s7;s2;s3s10;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.168759 0.000000 4.960094 2.853797 0.000000 2.441298 2.471518 3.831642 0.000000 2.453749 3.401803 5.492387 2.607907 0.000000 1.256890 3.197422 4.627445 1.551788 1.523383 0.000000 3.280079 1.372128 2.442853 1.516881 3.328336 2.516344 0.000000 2.874850 4.629894 6.458599 3.974022 1.537390 2.568534 4.583820 0.000000 3.795048 2.428244 1.364461 2.568911 4.511140 3.454750 1.422638 5.578415 0.000000 5.216014 1.364694 2.429250 3.716017 4.583691 4.395992 2.333182 5.626546 2.716175 0.000000 5.551227 2.430378 1.367321 4.252077 5.499890 4.989571 2.735361 6.460083 2.321688 1.414966 0.000000 3.268604 2.622707 4.526978 1.103734 2.705031 2.185463 2.141175 4.216650 3.375934 3.948358 4.728625 0.000000 2.578858 3.367344 4.041464 1.102438 3.482871 2.165748 2.162723 4.721904 2.686629 4.480351 4.751348 1.807347 0.000000 3.102455 3.915505 6.212001 2.878423 1.111627 2.131754 3.867700 2.194535 5.154877 5.192938 6.206440 2.580507 3.670198 0.000000 3.201383 2.629411 5.026353 2.723737 1.109849 2.136137 2.975344 2.211203 4.239699 3.717843 4.788929 2.713582 3.774798 1.758522 0.000000 2.780083 5.447310 7.086046 4.330358 2.190438 2.829269 5.178631 1.103369 6.089719 6.513863 7.255403 4.612031 4.872236 2.566666 3.126076 0.000000 2.913829 4.615083 6.086152 4.249272 2.189261 2.850983 4.565663 1.103893 5.354882 5.412531 6.092530 4.704834 4.977261 3.114221 2.576410 1.776024 0.000000 3.962711 5.131726 7.218245 4.784506 2.186034 3.517122 5.329137 1.104334 6.420968 6.069180 7.044811 4.838327 5.619641 2.528878 2.556176 1.793245 1.791046 0.000000 3.661794 3.420575 2.097483 2.806837 4.925338 3.623769 2.196297 5.921501 1.094743 3.810910 3.304785 3.728434 2.494801 5.531608 4.880889 6.252471 5.707655 6.867545 0.000000 6.044247 2.098706 3.421679 4.569284 5.043429 5.144536 3.315247 6.002974 3.811186 1.095012 2.194158 4.630269 5.423958 5.592940 4.038585 6.981671 5.806059 6.262734 4.905921 0.000000 6.560275 3.422574 2.101605 5.346612 6.490340 6.043284 3.829910 7.364358 3.305190 2.195908 1.094550 5.802259 5.824445 7.221662 5.724870 8.196462 6.916666 7.895511 4.188633 2.558101 0.000000 C8H10N2O 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 0 140.09839999999997 AuxInfo=1/0/N:8,5,11,10,4,9,7,6,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.1/rA:21O1N2N2CCC3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5;s3s7;s2;s3s10;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1839128 0.6405925 0.5695251 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= 3741 NPrTT= 19176 LenC2= 3545 LenP2D= 12565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.00D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.723346024704 -494.602124061358 0.121221963346 -494.805911323663 -0.203787262305 -494.896799631166 -0.090888307504 -494.904264536354 -0.007464905188 -494.907138644955 -0.002874108601 -494.907423199451 -0.000284554496 -494.907470076625 -0.000046877174 -494.907476465624 -0.000006389000 -494.907477092866 -0.000000627242 -494.907428776583 0.000048316283 -494.907428773134 0.000000003449 -494.907428897762 -0.000000124629 -494.907428939189 -0.000000041427 -494.907428947552 -0.000000008363 -494.907428947759 -0.000000000207 -494.907428947777 -0.000000000018 -494.907428947773 0.000000000004 -494.907428948 18 4.925645235710e+02 -2.290159856158e+03 7.339952990530e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 2.14D+02 5.51D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 6.03D+01 1.47D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 3.16D-01 6.69D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 1.50D-04 1.54D-03. 38 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 2.98D-08 2.59D-05. 4 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 2.74D-12 1.56D-07. 1 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 4.62D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 295 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.188 -8.740 100.714 10.585 5.111 71.485 206.925 -27.216 210.810 31.064 28.883 133.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT640.600S 2018-01-11T11:43:30.000+01:00 -18.76600 -14.03157 -14.03051 -9.99991 -9.97605 -9.96268 -9.95929 -9.95909 -9.92369 -9.91042 -9.88691 -0.96210 -0.91900 -0.84958 -0.74894 -0.71170 -0.67632 -0.61359 -0.60186 -0.57259 -0.48658 -0.48287 -0.47030 -0.44765 -0.43238 -0.41671 -0.39692 -0.39322 -0.38582 -0.36447 -0.35694 -0.32999 -0.32329 -0.31951 -0.30913 -0.30167 -0.26561 -0.25977 -0.21170 -0.20675 -0.10129 -0.08290 -0.06149 0.04907 0.08315 0.09128 0.10176 0.11353 0.12101 0.12467 0.13640 0.14109 0.14486 0.15281 0.16903 0.17612 0.18559 0.19513 0.19906 0.20767 0.21552 0.22475 0.25068 0.26300 0.26787 0.27908 0.29259 0.30134 0.30866 0.31516 0.33048 0.33918 0.35169 0.36384 0.37383 0.37726 0.38287 0.40256 0.41058 0.42608 0.45002 0.45946 0.48112 0.49033 0.50252 0.51205 0.53173 0.57630 0.59476 0.60203 0.60849 0.64277 0.66439 0.68137 0.72576 0.74557 0.79281 0.82565 0.84795 0.87602 0.88072 0.89724 0.93233 0.93946 0.99329 1.04019 1.04651 1.07785 1.10077 1.10686 1.12513 1.16165 1.19150 1.25644 1.30745 1.33288 1.37670 1.52116 1.66057 22.32528 22.37639 22.47492 22.56694 22.58861 22.60928 22.63286 22.66420 31.45127 31.52664 41.52138 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 O N N C C C C C C C C H H H H H H H H H H -0.195850 -0.021303 0.016365 -0.588512 -0.468092 0.227726 0.230231 -0.674818 -0.388631 -0.291604 -0.248591 0.235240 0.244382 0.229072 0.271924 0.232270 0.226500 0.212761 0.259223 0.243846 0.247862 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.195850 -0.021303 0.016365 -0.108891 0.032904 0.227726 0.230231 -0.003288 -0.129408 -0.047757 -0.000730 0.00000 -1.66080198e-01 8.87870145e-01 8.03238748e-01 1.25188469e+02 -8.73977247e+00 1.00714033e+02 1.05848335e+01 5.11074626e+00 7.14853291e+01 -11.7056 -8.0976 -0.0003 0.0008 0.0008 8.4985 31.0071 44.4985 58.0083 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 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