Gaussian 09 GINC-KIMIK2021 CBGUSER 000185551 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 126.095 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(8,9,10)/rA:23NNNCCCCCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1s5;s2;s2s7;s3;s3s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27532.inp" -scrdir="/scratch/" chk=000185551.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 000185551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 4 5 6 4 7 8 4 9 10 11 6 12 13 14 15 8 16 17 18 19 10 20 21 22 23 1.4908 1.4932 1.4923 1.4908 1.4923 1.4933 1.4908 1.4933 1.4923 1.1365 1.5147 1.0932 1.0913 1.0942 1.0931 1.5147 1.0942 1.0931 1.0932 1.0913 1.5147 1.0932 1.0913 1.0942 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 4 4 4 4 1 1 1 2 2 3 1 1 6 6 12 1 1 5 5 14 2 2 8 8 16 2 2 7 7 18 3 3 10 10 20 3 3 9 9 22 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 5 6 7 8 9 10 2 3 11 3 11 11 12 13 12 13 13 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 121.864 119.8803 119.873 121.8613 121.8613 119.875 112.5898 112.5894 106.1379 112.5989 106.13 106.1324 114.8797 121.2376 120.4041 119.7624 111.8597 120.5243 115.0047 119.7224 120.6042 112.0505 120.5224 115.0062 119.7216 120.6051 112.0504 114.8813 121.2398 120.4038 119.7662 111.8547 114.8817 121.2438 120.4023 119.7652 111.8546 120.526 115.0048 119.7251 120.603 112.0479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 4 7 7 7 8 8 8 4 4 4 4 9 9 9 10 10 10 4 4 4 4 12 12 13 13 16 16 17 17 20 20 21 21 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 9 9 9 9 4 4 4 4 4 4 5 5 6 6 4 4 4 4 4 4 7 7 8 8 4 4 4 4 4 4 9 9 10 10 6 6 6 6 8 8 8 8 10 10 10 10 2 3 11 2 3 11 12 13 14 15 1 3 11 1 3 11 16 17 18 19 1 2 11 1 2 11 20 21 22 23 14 15 14 15 18 19 18 19 22 23 22 23 32.211 -96.3897 147.9093 -40.227 -168.8278 75.4712 139.002 -0.5761 3.4546 -135.6493 -168.8195 -40.2237 75.4775 -96.3881 32.2076 147.9088 3.4532 -135.65 139.0115 -0.563 32.2105 -96.3854 147.9148 -40.2226 -168.8185 75.4818 139.0111 -0.5694 3.4495 -135.6521 -147.2258 -0.0908 -0.8332 146.3018 -147.2248 -0.8364 -0.09 146.2984 -147.221 -0.0889 -0.838 146.2941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18777 LenC2= 3655 LenP2D= 13145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.52D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00490 0.00491 0.00617 0.02204 0.02210 0.02338 0.03421 0.03423 0.03434 0.03460 0.03461 0.03521 0.04042 0.04114 0.04117 0.04623 0.04845 0.04848 0.06084 0.06451 0.06466 0.07700 0.11438 0.12156 0.12157 0.12271 0.12272 0.13287 0.14953 0.14962 0.15717 0.16000 0.16002 0.17484 0.17508 0.17774 0.19270 0.19338 0.26343 0.26873 0.26884 0.29925 0.29957 0.29971 0.31362 0.31777 0.32510 0.32511 0.33347 0.33360 0.34315 0.34329 0.34336 0.34360 0.34447 0.34448 0.34451 0.34452 0.34464 0.34657 0.34658 0.35626 0.36317 RFO step: Lambda=-2.62488901D-06. 1 2 3 0.00100362 0.00000122 0.00000000 0.00000108 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.81705 2.85498 2.84362 2.81661 2.84386 2.85473 2.81645 2.85509 2.84367 2.09203 2.87336 2.06938 2.06896 2.07323 2.06889 2.87337 2.07307 2.06892 2.06948 2.06910 2.87334 2.06943 2.06910 2.07307 2.06895 2.08224 2.04525 2.04629 2.08258 2.08315 2.04654 1.96305 1.96343 1.85487 1.96306 1.85490 1.85404 2.00456 2.05542 2.09740 2.02552 2.03098 2.04034 2.01154 2.01994 2.10087 2.03424 2.04062 2.01150 2.02032 2.10054 2.03414 2.00458 2.05618 2.09737 2.02595 2.03023 2.00440 2.05644 2.09733 2.02569 2.03045 2.04082 2.01146 2.02050 2.10032 2.03400 0.36534 -1.87305 2.38815 -0.85280 -3.09119 1.17001 2.47366 -0.01944 0.07687 -2.41061 -3.09118 -0.85260 1.16921 -1.87248 0.36610 2.38790 0.07658 -2.41104 2.47253 -0.02034 0.36695 -1.87144 2.38943 -0.85198 -3.09037 1.17050 2.47249 -0.02088 0.07695 -2.41066 -2.61173 -0.01027 -0.01338 2.58808 -2.61150 -0.01402 -0.01018 2.58731 -2.61157 -0.01060 -0.01419 2.58678 0.00026 0.00005 0.00009 0.00023 0.00008 0.00008 0.00025 0.00005 0.00005 -0.00026 -0.00002 0.00000 -0.00003 -0.00007 0.00007 -0.00002 -0.00006 0.00006 0.00000 -0.00003 -0.00003 0.00001 -0.00004 -0.00005 0.00006 -0.00010 0.00003 0.00000 -0.00007 -0.00006 0.00003 0.00003 0.00008 -0.00007 0.00002 -0.00004 -0.00005 -0.00015 0.00017 -0.00006 0.00012 -0.00006 0.00018 -0.00009 0.00009 0.00010 -0.00017 0.00018 -0.00010 0.00011 0.00008 -0.00018 -0.00013 0.00017 -0.00004 0.00011 -0.00007 -0.00012 0.00017 -0.00007 0.00014 -0.00008 0.00016 -0.00008 0.00010 0.00009 -0.00017 0.00003 -0.00010 -0.00004 0.00010 -0.00003 0.00002 -0.00007 0.00001 -0.00018 0.00001 -0.00005 0.00011 0.00004 -0.00012 0.00004 -0.00003 -0.00016 0.00005 -0.00003 0.00004 0.00005 -0.00009 -0.00002 0.00010 -0.00004 0.00002 -0.00003 0.00005 -0.00015 0.00005 0.00003 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00030 -0.00015 -0.00028 -0.00029 -0.00030 -0.00015 -0.00027 -0.00015 -0.00029 -0.00049 -0.00012 0.00015 0.00007 0.00003 0.00014 -0.00009 0.00004 0.00013 0.00014 0.00008 -0.00011 0.00015 0.00006 0.00004 0.00013 0.00018 0.00070 0.00064 0.00025 0.00023 0.00063 0.00017 0.00022 -0.00022 0.00013 -0.00021 -0.00017 0.00009 0.00042 0.00003 0.00028 -0.00046 0.00003 -0.00006 0.00006 -0.00004 0.00000 0.00005 -0.00007 0.00004 -0.00001 -0.00001 0.00011 0.00037 0.00001 0.00025 -0.00041 0.00015 0.00031 -0.00001 0.00025 -0.00039 0.00007 -0.00009 0.00006 -0.00001 -0.00003 0.00059 0.00007 0.00029 0.00019 -0.00033 -0.00010 -0.00076 -0.00066 -0.00012 -0.00007 -0.00027 0.00029 0.00003 0.00015 0.00071 0.00045 0.00003 0.00008 -0.00065 -0.00059 0.00068 0.00014 0.00042 0.00029 -0.00025 0.00003 -0.00059 -0.00056 -0.00002 0.00007 0.00009 0.00012 -0.00034 -0.00031 0.00014 -0.00026 0.00017 -0.00024 0.00023 0.00027 -0.00018 -0.00014 0.00090 0.00023 0.00049 0.00084 0.00047 0.00034 0.00084 0.00019 0.00040 -0.00003 -0.00016 -0.00019 -0.00011 -0.00022 0.00002 -0.00023 -0.00021 0.00000 -0.00017 -0.00015 -0.00016 -0.00015 -0.00014 -0.00021 0.00001 -0.00128 -0.00038 -0.00080 -0.00097 -0.00096 -0.00061 0.00035 0.00046 -0.00061 0.00045 -0.00042 -0.00041 -0.00087 0.00061 -0.00013 0.00077 -0.00033 0.00098 -0.00068 0.00186 0.00064 -0.00181 0.00099 -0.00092 0.00188 0.00076 -0.00180 -0.00068 0.00059 -0.00028 0.00094 -0.00044 -0.00071 0.00061 -0.00038 0.00123 -0.00055 0.00087 -0.00079 0.00171 0.00083 -0.00171 0.00071 -0.00060 0.00002 0.00156 0.00025 0.00086 -0.00028 0.00074 -0.00327 -0.00039 0.00042 0.00174 0.00123 -0.00055 0.00077 0.00026 -0.00279 0.00040 0.00066 0.00162 0.00124 -0.00002 0.00050 0.00205 0.00079 0.00130 0.00051 0.00170 -0.00265 0.00037 -0.00061 0.00017 -0.00011 0.00068 -0.00028 0.00002 0.00081 0.00111 -0.00037 0.00070 0.00006 0.00113 0.00061 0.00009 0.00020 0.00055 0.00018 0.00019 0.00057 0.00004 0.00011 -0.00051 -0.00027 -0.00004 -0.00005 -0.00019 0.00015 -0.00032 -0.00018 0.00013 -0.00003 -0.00007 -0.00027 -0.00001 -0.00007 -0.00017 0.00014 -0.00110 0.00032 -0.00016 -0.00072 -0.00074 0.00001 0.00052 0.00068 -0.00084 0.00058 -0.00063 -0.00058 -0.00078 0.00103 -0.00010 0.00106 -0.00079 0.00101 -0.00074 0.00192 0.00060 -0.00182 0.00104 -0.00099 0.00192 0.00075 -0.00181 -0.00058 0.00097 -0.00027 0.00120 -0.00085 -0.00056 0.00092 -0.00039 0.00148 -0.00094 0.00093 -0.00088 0.00177 0.00082 -0.00174 0.00130 -0.00053 0.00032 0.00175 -0.00008 0.00076 -0.00104 0.00008 -0.00339 -0.00046 0.00015 0.00204 0.00126 -0.00040 0.00148 0.00071 -0.00276 0.00048 0.00001 0.00103 0.00192 0.00012 0.00092 0.00233 0.00053 0.00133 -0.00008 0.00115 -0.00267 0.00044 -0.00052 0.00030 -0.00044 0.00037 -0.00014 -0.00024 0.00097 0.00088 -0.00014 0.00098 -0.00013 0.00099 2.81765 2.85507 2.84382 2.81716 2.84403 2.85491 2.81701 2.85513 2.84378 2.09152 2.87308 2.06934 2.06892 2.07303 2.06904 2.87305 2.07289 2.06905 2.06945 2.06903 2.87307 2.06942 2.06903 2.07290 2.06908 2.08115 2.04557 2.04614 2.08186 2.08242 2.04655 1.96357 1.96411 1.85403 1.96364 1.85427 1.85346 2.00378 2.05645 2.09730 2.02658 2.03018 2.04135 2.01081 2.02187 2.10146 2.03242 2.04166 2.01051 2.02224 2.10129 2.03232 2.00401 2.05714 2.09710 2.02715 2.02938 2.00384 2.05736 2.09694 2.02717 2.02951 2.04175 2.01058 2.02227 2.10115 2.03226 0.36664 -1.87358 2.38847 -0.85106 -3.09127 1.17078 2.47262 -0.01936 0.07348 -2.41107 -3.09103 -0.85056 1.17047 -1.87289 0.36757 2.38861 0.07382 -2.41056 2.47254 -0.01931 0.36886 -1.87132 2.39034 -0.84965 -3.08984 1.17183 2.47242 -0.01973 0.07428 -2.41022 -2.61225 -0.00998 -0.01382 2.58846 -2.61165 -0.01426 -0.00921 2.58818 -2.61171 -0.00963 -0.01432 2.58776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000096 0.003647 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.891624e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 4 5 6 4 7 8 4 9 10 11 6 12 13 14 15 8 16 17 18 19 10 20 21 22 23 1.4907 1.5108 1.5048 1.4905 1.5049 1.5107 1.4904 1.5108 1.5048 1.1071 1.5205 1.0951 1.0948 1.0971 1.0948 1.5205 1.097 1.0948 1.0951 1.0949 1.5205 1.0951 1.0949 1.097 1.0948 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 4 4 4 4 1 1 1 2 2 3 1 1 6 6 12 1 1 5 5 14 2 2 8 8 16 2 2 7 7 18 3 3 10 10 20 3 3 9 9 22 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 5 6 7 8 9 10 2 3 11 3 11 11 12 13 12 13 13 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 119.3038 117.1844 117.244 119.323 119.3559 117.2582 112.4746 112.496 106.2762 112.475 106.2778 106.2286 114.8527 117.7669 120.1722 116.0539 116.3663 116.903 115.253 115.7342 120.3709 116.5533 116.9191 115.2503 115.7556 120.3519 116.5474 114.8542 117.8102 120.1706 116.0786 116.3239 114.8435 117.8251 120.1683 116.0634 116.3362 116.9304 115.2483 115.7661 120.3398 116.5396 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 D36 D37 D38 D39 D40 D41 5 5 5 6 6 6 4 4 4 4 7 7 7 8 8 8 4 4 4 4 9 9 9 10 10 10 4 4 4 4 12 12 13 13 16 16 17 17 20 20 21 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 9 9 9 4 4 4 4 4 4 5 5 6 6 4 4 4 4 4 4 7 7 8 8 4 4 4 4 4 4 9 9 10 10 6 6 6 6 8 8 8 8 10 10 10 2 3 11 2 3 11 12 13 14 15 1 3 11 1 3 11 16 17 18 19 1 2 11 1 2 11 20 21 22 23 14 15 14 15 18 19 18 19 22 23 22 20.9322 -107.318 136.8311 -48.8621 -177.1123 67.0368 141.7304 -1.1136 4.4044 -138.1175 -177.1115 -48.8502 66.9907 -107.2854 20.9758 136.8167 4.3877 -138.1426 141.6657 -1.1653 21.0245 -107.2255 136.904 -48.8151 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H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15971 0.83042 0.86473 0.79973 0.90746 1.09946 0.93093 0.06166 0.33080 0.13069 1.15971 0.83042 0.86476 0.79975 0.95959 1.03827 0.93991 0.15150 0.23957 0.13209 1.15971 0.83042 0.86474 0.79973 1.14686 0.87563 0.91531 0.39394 0.03620 0.09301 1.17456 0.81410 0.75321 0.60036 0.78379 0.78414 0.93153 0.09073 0.09102 0.21825 1.17426 0.81431 0.74832 0.60319 0.90596 0.90067 0.85042 0.19151 0.16389 0.08785 1.17428 0.81433 0.75029 0.59545 0.88829 0.88487 0.87846 0.14243 0.15458 0.10984 1.17428 0.81433 0.75028 0.59546 0.80731 0.96768 0.87663 0.09358 0.19525 0.11808 1.17426 0.81431 0.74833 0.60318 0.85795 0.96134 0.83777 0.13199 0.22547 0.08573 1.17426 0.81431 0.74834 0.60315 0.96093 0.86239 0.83376 0.21322 0.14682 0.08304 1.17428 0.81433 0.75028 0.59548 0.96601 0.80906 0.87654 0.20196 0.08793 0.11713 0.50404 0.23832 0.51710 0.25561 0.51523 0.24040 0.50984 0.24223 0.51699 0.25914 0.50983 0.24221 0.51699 0.25912 0.51710 0.25564 0.51524 0.24040 0.51709 0.25565 0.51525 0.24043 0.50983 0.24220 0.51699 0.25909 0.0942 0.1094 1.1652 1.1741 -60.2182 -60.2283 -58.3891 0.0049 0.1407 0.0855 -0.6064 -0.6164 1.2227 0.0049 0.1407 0.0855 11.1924 13.5926 47.8123 -5.1145 9.7852 13.4919 1.9411 6.0114 15.2896 0.3280 -810.7757 -803.1886 -298.7973 -3.9549 19.4559 5.4775 40.8615 18.8028 19.9361 -274.1222 -177.7618 -186.3416 -12.2563 9.6356 3.1007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(8,9,10)/rA:23NNNCCCCCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1s5;s2;s2s7;s3;s3s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.478412 0.000000 2.478649 2.478153 0.000000 1.490717 1.490486 1.490399 0.000000 1.510793 2.843009 3.543188 2.590237 0.000000 1.504779 2.968878 3.863087 2.556605 1.520515 0.000000 3.863606 1.504903 2.969785 2.557327 4.325524 4.424183 0.000000 3.542788 1.510656 2.843294 2.590175 3.598117 4.207637 1.520523 0.000000 2.844858 3.542583 1.510848 2.590701 3.600073 4.327190 4.207920 3.597542 0.000000 2.970240 3.863339 1.504806 2.557363 4.208973 4.425507 4.425331 4.325506 1.520505 0.000000 2.091138 2.090962 2.090236 1.107055 3.370614 2.829051 2.829578 3.370442 3.370762 2.829514 0.000000 2.207338 3.867784 4.156277 3.463963 1.095070 2.277031 5.317213 4.443272 3.821441 4.551153 4.258855 0.000000 2.241067 2.447047 3.693815 2.770425 1.094847 2.230024 3.817492 2.894759 3.861913 4.667213 3.654409 1.860856 0.000000 2.227555 2.665877 4.172420 2.706097 2.228054 1.097105 3.983470 4.005409 4.922099 4.973475 2.793541 3.158504 2.477788 0.000000 2.206494 4.028531 4.628004 3.425174 2.279007 1.094809 5.456306 5.287590 4.961502 4.901055 3.518463 2.624445 3.157208 1.864435 0.000000 4.174039 2.227785 2.667803 2.707616 4.921756 4.973022 1.097019 2.228247 4.006628 3.985943 2.794532 5.857283 4.575921 4.650825 5.933948 0.000000 4.628165 2.206588 4.029449 3.425810 4.958831 4.899032 1.094826 2.278820 5.287836 5.457612 3.519278 6.000855 4.361962 4.236905 5.914802 1.864317 0.000000 4.155152 2.207272 3.867901 3.463636 3.818310 4.549213 2.277062 1.095119 4.442373 5.316850 4.258648 4.606447 2.878248 4.263192 5.635556 3.158632 2.624150 0.000000 3.694636 2.241495 2.448360 2.771364 3.861772 4.667320 2.230379 1.094920 2.894701 3.818316 3.655012 4.528327 3.300952 4.689708 5.690805 2.478589 3.157249 1.860531 0.000000 3.869507 4.154724 2.207298 3.463912 4.445319 5.318626 4.548823 3.817648 1.095095 2.277000 4.258353 4.610233 4.528372 5.856958 6.003513 4.263382 5.635116 4.605708 2.877884 0.000000 2.450650 3.694910 2.241840 2.772464 2.898466 3.821429 4.667801 3.861060 1.094922 2.230186 3.656317 2.882750 3.302785 4.578807 4.366890 4.691132 5.691159 4.527015 3.300547 1.860637 0.000000 2.668150 4.174089 2.227828 2.707991 4.007519 3.986357 4.974611 4.921745 2.228354 1.097021 2.795524 4.265300 4.690615 4.653364 4.240408 4.653857 5.935737 5.856727 4.576707 3.158683 2.478492 0.000000 4.029794 4.627924 2.206488 3.425705 5.288847 5.457447 4.900355 4.959197 2.278680 1.094839 3.518667 5.637602 5.690490 5.934048 5.916746 4.239481 5.916423 6.001031 4.363144 2.623888 3.156931 1.864251 0.000000 1.4390008 1.4381400 0.8931351 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 18777 LenC2= 3649 LenP2D= 13121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.20D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -437.903572644551 -437.948083128187 -0.044510483636 -438.020817908171 -0.072734779984 -438.021310035985 -0.000492127814 -438.022560838255 -0.001250802269 -438.022588435927 -0.000027597673 -438.022595721219 -0.000007285292 -438.022709310931 -0.000113589711 -438.022709434463 -0.000000123533 -438.022709468654 -0.000000034190 -438.022709500138 -0.000000031484 -438.022709501560 -0.000000001422 -438.022709501637 -0.000000000077 -438.022709501637 0.000000000000 -438.022709502 14 4.360390701749e+02 -2.128822223279e+03 6.998519051581e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.70651041e-02 4.30382387e-02 4.58414563e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008000950 -0.006090894 -0.005440809 0.008025721 -0.004319832 -0.006748201 -0.001565343 0.008573200 -0.007216938 -0.000714340 -0.000824401 -0.009205661 0.003174128 0.001095051 0.008567430 0.007582424 0.003209253 -0.006542210 -0.007802493 0.004597632 -0.005472561 -0.000750506 0.002800952 0.008766686 -0.000219050 -0.001431311 0.009184873 -0.001181830 -0.009402590 -0.004681225 0.001421782 0.001635127 0.017639528 0.003115189 -0.002566629 -0.001102563 -0.004523519 0.005127862 -0.003224127 -0.007264440 0.000844903 0.003667394 0.003036365 -0.003304637 0.001557979 0.003580244 -0.006464519 0.003522967 0.001614687 0.004361517 0.000945978 0.000459646 0.003876726 -0.001529343 -0.002817027 -0.006646835 -0.002360334 -0.003802793 -0.001602908 -0.000669553 0.006515259 0.000707606 -0.003790775 0.004412562 0.006473218 0.002240840 -0.004295715 -0.000648489 0.001890626 0.017639528 0.005209293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -438.029031865504 -438.029303923797 -0.000272058293 -438.029299882278 0.000004041519 -438.029307164492 -0.000007282214 -438.029400130099 -0.000092965607 -438.029400218709 -0.000000088610 -438.029400239055 -0.000000020346 -438.029400265857 -0.000000026802 -438.029400267521 -0.000000001663 -438.029400267566 -0.000000000045 -438.029400267573 -0.000000000007 -438.029400268 11 4.359593837153e+02 -2.126868827451e+03 6.989812600338e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -13.997380 -13.997356 -13.997355 -9.978471 -9.918826 -9.918818 -9.918763 -9.917984 -9.917970 -9.917916 -0.904816 -0.860683 -0.860671 -0.699252 -0.584853 -0.584782 -0.557916 -0.544023 -0.544002 -0.496887 -0.459000 -0.458970 -0.433936 -0.414096 -0.414083 -0.401714 -0.329757 -0.329707 -0.321803 -0.316764 -0.296893 -0.296857 -0.285980 -0.285950 -0.263390 -0.191942 -0.191918 -0.190667 0.046781 0.062373 0.062424 0.073455 0.078349 0.078380 0.100825 0.108028 0.108036 0.125578 0.144972 0.145016 0.145232 0.167394 0.167435 0.172189 0.207391 0.207402 0.214986 0.220694 0.220731 0.239013 0.257203 0.259834 0.259885 0.281214 0.281277 0.282604 0.308225 0.308291 0.313376 0.336184 0.351386 0.351434 0.372526 0.372578 0.382563 0.399547 0.399635 0.409451 0.431020 0.431151 0.438862 0.495214 0.495275 0.548223 0.554227 0.602526 0.646052 0.646205 0.705256 0.705382 0.813105 0.831479 0.831506 0.885310 0.885462 0.903319 0.917452 0.917517 0.986317 1.009655 1.098225 1.098358 1.100588 1.121274 1.121342 1.152746 1.162163 1.207087 1.207203 1.254726 1.269733 1.269948 1.283830 1.470546 1.470625 1.617542 22.444620 22.476970 22.477008 22.586969 22.606029 22.606065 22.617223 31.525542 31.525574 31.533485 22.047659 22.047658 22.047663 15.960888 15.957041 15.957513 15.957355 15.957143 15.957150 15.957145 1.690288 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57.379227 57.384170 80.071155 80.071147 80.075481 4.359593837153D+02 PT475.700S 2017-10-10T14:52:26.000+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 23 N N N C C C C C C C H H H H H H H H H H H H H -0.115598 -0.115561 -0.115567 -0.241687 -0.440386 -0.392815 -0.392883 -0.440328 -0.440219 -0.393014 0.257638 0.227297 0.244364 0.247931 0.223877 0.247955 0.223895 0.227259 0.244368 0.227259 0.244322 0.247971 0.223920 0.00000 -9.91882 -9.91876 -9.91798 -9.91797 -9.91792 -0.90482 -0.86068 -0.86067 -0.69925 -0.58485 -0.58478 -0.55792 -0.54402 -0.54400 -0.49689 -0.45900 -0.45897 -0.43394 -0.41410 -0.41408 -0.40171 -0.32976 -0.32971 -0.32180 -0.31676 -0.29689 -0.29686 -0.28598 -0.28595 -0.26339 -0.19194 -0.19192 -0.19067 0.04678 0.06237 0.06242 0.07345 0.07835 0.07838 0.10082 0.10803 0.10804 0.12558 0.14497 0.14502 0.14523 0.16739 0.16744 0.17219 0.20739 0.20740 0.21499 0.22069 0.22073 0.23901 0.25720 0.25983 0.25989 0.28121 0.28128 0.28260 0.30822 0.30829 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2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15976 0.83036 0.86660 0.81925 0.89402 1.09399 0.93177 0.05492 0.33399 0.14819 1.15976 0.83036 0.86653 0.81901 0.96246 1.02639 0.93123 0.16343 0.23083 0.14293 1.15976 0.83036 0.86653 0.81895 1.13291 0.86826 0.91893 0.38358 0.03613 0.11746 1.17452 0.81406 0.75357 0.58972 0.78956 0.78987 0.93806 0.08588 0.08607 0.20965 1.17430 0.81430 0.74994 0.60845 0.90044 0.88650 0.85509 0.18909 0.16910 0.09096 1.17430 0.81431 0.74999 0.60375 0.88597 0.87801 0.87787 0.14805 0.15835 0.10468 1.17430 0.81431 0.75000 0.60371 0.79671 0.96598 0.87911 0.09635 0.20223 0.11245 1.17430 0.81430 0.74993 0.60839 0.83640 0.96673 0.83893 0.13191 0.23340 0.08388 1.17430 0.81430 0.74991 0.60841 0.95941 0.84223 0.84036 0.22148 0.13910 0.08865 1.17430 0.81431 0.74999 0.60369 0.96017 0.79839 0.88328 0.20654 0.08962 0.11488 0.51567 0.22662 0.51538 0.25429 0.51052 0.23686 0.50903 0.24610 0.51538 0.25497 0.50906 0.24607 0.51538 0.25502 0.51537 0.25432 0.51051 0.23695 0.51538 0.25430 0.51050 0.23702 0.50907 0.24603 0.51538 0.25508 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N C C C C C C C H H H H H H H H H H H H H -0.132861 -0.132928 -0.132865 -0.230973 -0.438172 -0.395289 -0.395162 -0.438163 -0.438149 -0.395175 0.257714 0.230331 0.252613 0.244873 0.229647 0.244868 0.229599 0.230306 0.252541 0.230323 0.252482 0.244900 0.229540 0.00000 1.53657873e-02 1.95978940e-02 2.09606171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0391 0.0498 0.5328 0.5365 -60.1836 -60.1805 -57.7861 0.0146 0.1900 0.1837 -0.8002 -0.7971 1.5973 0.0146 0.1900 0.1837 13.9537 15.1480 40.3918 -8.4735 7.5933 11.6692 1.5722 5.5605 13.5674 0.7723 -828.3610 -823.3976 -291.4766 -2.5193 21.6487 5.8073 38.0749 18.7371 19.9253 -278.3884 -174.5926 -180.9615 -5.0490 10.5777 1.8399 0 -438.0294003 8.736E-9 1.9E-4 -0.5949362,-0.5926188,1.187555,0.010819,0.1412314,0.1365672 C01 [X(C7H13N3)] 0.0153658 0.0195979 0.2096062 @ 0.000373231 -0.000411143 -0.000273203 0.000187554 0.000486087 -0.000279254 -0.000520873 -0.000149419 -0.000150845 -0.000039732 0.000002391 0.000251950 -0.000185827 0.000234624 -0.000149645 -0.000194186 0.000186638 0.000358519 0.000004067 -0.000257102 0.000393998 -0.000154307 -0.000261846 -0.000104565 0.000301310 0.000020950 -0.000208644 0.000222335 0.000151986 0.000330709 0.000045623 0.000031834 0.000256692 -0.000028731 -0.000041477 -0.000002938 0.000101523 -0.000026647 0.000118211 0.000208154 -0.000076022 -0.000155721 0.000032945 0.000016037 -0.000118604 -0.000078122 0.000205757 -0.000162608 -0.000030430 0.000000271 -0.000125360 0.000022586 0.000002233 -0.000007248 0.000012097 0.000109208 0.000120938 -0.000019627 0.000002851 -0.000004675 -0.000096825 -0.000026610 0.000157094 -0.000155269 -0.000163398 -0.000112069 -0.000007496 -0.000037200 -0.000132731 126.095 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(8,9,10)/rA:23NNNCCCCCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1s5;s2;s2s7;s3;s3s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000185551 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.095 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(8,9,10)/rA:23NNNCCCCCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1s5;s2;s2s7;s3;s3s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23702.inp" -scrdir="/scratch/" chk=000185551-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 000185551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000521 0.000196 0.034731 0.012300 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.058879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.8987603919 126 292 126 38 38 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(8,9,10)/rA:23NNNCCCCCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1s5;s2;s2s7;s3;s3s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.478412 0.000000 2.478649 2.478154 0.000000 1.490716 1.490487 1.490399 0.000000 1.510793 2.843009 3.543188 2.590238 0.000000 1.504779 2.968878 3.863088 2.556605 1.520515 0.000000 3.863605 1.504903 2.969784 2.557327 4.325525 4.424183 0.000000 3.542788 1.510656 2.843295 2.590177 3.598118 4.207638 1.520523 0.000000 2.844858 3.542583 1.510848 2.590701 3.600073 4.327191 4.207920 3.597542 0.000000 2.970240 3.863339 1.504806 2.557362 4.208973 4.425507 4.425330 4.325507 1.520506 0.000000 2.091138 2.090962 2.090237 1.107054 3.370614 2.829050 2.829578 3.370442 3.370762 2.829514 0.000000 2.207338 3.867784 4.156277 3.463963 1.095070 2.277032 5.317213 4.443273 3.821441 4.551154 4.258854 0.000000 2.241067 2.447046 3.693815 2.770424 1.094848 2.230024 3.817492 2.894759 3.861913 4.667212 3.654408 1.860856 0.000000 2.227555 2.665877 4.172420 2.706097 2.228054 1.097104 3.983470 4.005409 4.922099 4.973475 2.793541 3.158504 2.477787 0.000000 2.206495 4.028531 4.628004 3.425173 2.279006 1.094808 5.456305 5.287591 4.961503 4.901055 3.518463 2.624445 3.157208 1.864435 0.000000 4.174039 2.227785 2.667803 2.707616 4.921757 4.973022 1.097020 2.228248 4.006628 3.985943 2.794533 5.857284 4.575921 4.650825 5.933948 0.000000 4.628165 2.206588 4.029449 3.425810 4.958831 4.899032 1.094826 2.278820 5.287836 5.457612 3.519278 6.000855 4.361961 4.236905 5.914802 1.864318 0.000000 4.155152 2.207271 3.867901 3.463636 3.818310 4.549213 2.277062 1.095119 4.442372 5.316850 4.258647 4.606447 2.878247 4.263191 5.635555 3.158632 2.624149 0.000000 3.694636 2.241495 2.448360 2.771365 3.861773 4.667321 2.230378 1.094919 2.894702 3.818316 3.655012 4.528328 3.300952 4.689708 5.690805 2.478589 3.157249 1.860530 0.000000 3.869507 4.154724 2.207297 3.463912 4.445320 5.318627 4.548822 3.817648 1.095095 2.277001 4.258353 4.610234 4.528371 5.856958 6.003513 4.263382 5.635116 4.605707 2.877884 0.000000 2.450649 3.694910 2.241840 2.772464 2.898467 3.821429 4.667801 3.861061 1.094922 2.230186 3.656316 2.882750 3.302785 4.578806 4.366890 4.691132 5.691159 4.527015 3.300548 1.860638 0.000000 2.668149 4.174089 2.227828 2.707990 4.007519 3.986357 4.974611 4.921745 2.228355 1.097021 2.795524 4.265299 4.690614 4.653363 4.240407 4.653857 5.935737 5.856726 4.576708 3.158684 2.478491 0.000000 4.029793 4.627924 2.206487 3.425705 5.288847 5.457447 4.900355 4.959198 2.278680 1.094838 3.518667 5.637602 5.690489 5.934048 5.916746 4.239481 5.916423 6.001031 4.363144 2.623888 3.156930 1.864251 0.000000 C7H13N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(8,9,10)/rA:23NNNCCCCCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1s5;s2;s2s7;s3;s3s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4390007 1.4381399 0.8931351 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= 18777 LenC2= 3649 LenP2D= 13121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.20D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -437.915244278822 -437.958710663021 -0.043466384199 -438.027304745601 -0.068594082580 -438.027342865205 -0.000038119604 -438.029271637500 -0.001928772295 -438.029317446651 -0.000045809151 -438.029322414016 -0.000004967366 -438.029409476012 -0.000087061995 -438.029409581186 -0.000000105174 -438.029409610734 -0.000000029547 -438.029409639918 -0.000000029184 -438.029409641001 -0.000000001083 -438.029409641071 -0.000000000070 -438.029409641076 -0.000000000006 -438.029409641 14 4.359592696010e+02 -2.126868642031e+03 6.989812023973e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33094192. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.64D-15 1.39D-09 XBig12= 9.46D+01 2.50D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.64D-15 1.39D-09 XBig12= 1.30D+01 5.39D-01. 69 vectors produced by pass 2 Test12= 4.64D-15 1.39D-09 XBig12= 3.41D-02 2.00D-02. 69 vectors produced by pass 3 Test12= 4.64D-15 1.39D-09 XBig12= 7.08D-06 3.62D-04. 36 vectors produced by pass 4 Test12= 4.64D-15 1.39D-09 XBig12= 3.44D-10 1.78D-06. 3 vectors produced by pass 5 Test12= 4.64D-15 1.39D-09 XBig12= 1.07D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 315 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.914 -0.003 94.912 -0.002 -0.001 86.153 144.978 0.004 144.994 -0.011 -0.002 155.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT739.600S 2017-10-10T14:55:42.000+02:00 -13.99739 -13.99736 -13.99735 -9.97848 -9.91883 -9.91882 -9.91876 -9.91798 -9.91797 -9.91792 -0.90482 -0.86068 -0.86067 -0.69925 -0.58485 -0.58478 -0.55792 -0.54402 -0.54400 -0.49689 -0.45900 -0.45897 -0.43394 -0.41409 -0.41408 -0.40171 -0.32976 -0.32971 -0.32180 -0.31676 -0.29690 -0.29686 -0.28598 -0.28595 -0.26339 -0.19195 -0.19192 -0.19067 0.04678 0.06238 0.06242 0.07345 0.07835 0.07838 0.10083 0.10802 0.10804 0.12558 0.14497 0.14502 0.14523 0.16739 0.16744 0.17219 0.20738 0.20740 0.21499 0.22069 0.22073 0.23902 0.25719 0.25984 0.25988 0.28121 0.28127 0.28260 0.30822 0.30828 0.31336 0.33617 0.35137 0.35142 0.37254 0.37259 0.38257 0.39953 0.39962 0.40945 0.43101 0.43115 0.43883 0.49521 0.49526 0.54820 0.55421 0.60250 0.64605 0.64619 0.70526 0.70533 0.81310 0.83148 0.83150 0.88529 0.88546 0.90333 0.91746 0.91751 0.98632 1.00966 1.09823 1.09836 1.10059 1.12128 1.12134 1.15274 1.16217 1.20709 1.20720 1.25473 1.26972 1.26995 1.28382 1.47053 1.47064 1.61753 22.44462 22.47697 22.47701 22.58697 22.60603 22.60606 22.61722 31.52553 31.52557 31.53348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N C C C C C C C H H H H H H H H H H H H H -0.132768 -0.132926 -0.132789 -0.231275 -0.438215 -0.395274 -0.395129 -0.438142 -0.438094 -0.395162 0.257756 0.230360 0.252627 0.244860 0.229661 0.244870 0.229587 0.230290 0.252573 0.230301 0.252467 0.244869 0.229553 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N C C C C C C C -0.132768 -0.132926 -0.132789 0.026481 0.044772 0.079248 0.079328 0.044721 0.044674 0.079260 0.00000 -9.55598438e-04 1.16298241e-03 2.11079591e-01 9.49140564e+01 -3.43234688e-03 9.49117051e+01 -1.87340402e-03 -1.00054989e-03 8.61534146e+01 -15.3379 -6.6380 -0.0003 0.0006 0.0007 5.1361 80.3866 85.0893 90.9830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 80.3252 85.0801 90.9681 170.3164 173.3567 202.7725 304.2355 333.6874 339.0595 467.0561 468.4777 534.5290 741.9421 742.2004 749.8261 803.8782 804.9722 814.1953 830.5101 831.6125 867.5485 954.7792 986.8476 988.8770 1007.1589 1007.7971 1045.5603 1068.2844 1068.8944 1076.2037 1095.4316 1096.1688 1103.2167 1118.9596 1130.5654 1132.1863 1145.8542 1146.8640 1151.0893 1253.8263 1254.1639 1256.0947 1302.7573 1303.7793 1431.8078 1432.4900 1436.5787 1447.2284 1452.7920 1455.7963 3014.6725 3069.1133 3069.4853 3070.1729 3083.1909 3083.4688 3083.8244 3176.2365 3176.5774 3176.9380 3195.8122 3196.1098 3196.4896 2.7894 2.8070 3.1837 3.3300 3.3325 2.3260 3.6901 2.8449 2.8659 3.7870 3.7939 3.9970 3.5573 3.6043 5.2260 1.5885 1.6611 1.0823 2.6060 2.3952 3.8630 2.2200 1.1290 1.1316 3.1831 3.0938 1.4979 1.2664 1.2661 1.2567 1.3043 1.3032 1.3134 1.5651 1.5420 1.5388 1.3652 1.3619 1.4661 3.8227 3.8540 3.4340 1.1621 1.1611 1.0802 1.0791 1.0782 1.2043 1.1932 1.1951 1.0849 1.0502 1.0500 1.0499 1.0559 1.0557 1.0557 1.1183 1.1183 1.1180 1.1180 1.1179 1.1179 0.0106 0.0120 0.0155 0.0569 0.0590 0.0563 0.2012 0.1866 0.1941 0.4867 0.4906 0.6729 1.1538 1.1698 1.7312 0.6048 0.6342 0.4227 1.0590 0.9760 1.7130 1.1924 0.6478 0.6520 1.9024 1.8514 0.9648 0.8515 0.8523 0.8576 0.9222 0.9226 0.9418 1.1546 1.1613 1.1622 1.0561 1.0554 1.1445 3.5407 3.5717 3.1922 1.1620 1.1629 1.3047 1.3047 1.3110 1.4862 1.4838 1.4923 5.8094 5.8282 5.8288 5.8306 5.9141 5.9138 5.9153 6.6470 6.6485 6.6485 6.7273 6.7282 6.7297 0.8603 0.7602 5.1054 4.9240 4.9106 0.9737 0.3444 3.0359 2.9522 4.9258 5.0810 1.6047 18.9549 18.6844 0.3920 10.5074 10.3677 0.1864 8.6902 8.8262 0.3446 9.4771 11.6020 12.3266 133.1883 131.8384 6.4996 5.8908 6.3391 4.5945 2.2062 2.4698 19.7424 1.4936 9.3901 9.4406 0.2797 0.2161 0.0154 92.5271 93.5100 4.9229 7.9709 7.9120 0.4638 8.3059 9.6728 0.0713 0.9346 0.8252 25.0515 32.5390 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