Gaussian 09 GINC-KIMIK2029 CBGUSER 000289928 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 130.14659999999998 0 1 AuxInfo=1/0/N:8,6,5,9,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:14SN2C3C3C3C3C3C3C3HHHHH/rB:;;s1s2s3;s3;s3;s1s5;s6;s2s8;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13674.inp" -scrdir="/scratch/" chk=000289928.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 000289928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 14 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 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 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 5 5 6 6 7 8 8 9 4 7 4 9 4 5 6 7 10 8 11 12 9 13 14 1.7512 1.7575 1.3503 1.3547 1.4233 1.4525 1.4037 1.3527 1.0822 1.3924 1.0887 1.0781 1.4162 1.088 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 1 1 2 3 3 7 3 3 8 1 1 5 6 6 9 2 2 8 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 7 9 5 6 6 2 3 3 7 10 10 8 11 11 5 12 12 9 13 13 8 14 14 92.0536 115.8039 112.1836 117.4392 130.3772 124.4902 110.1817 125.3281 113.2574 121.2126 125.53 118.2549 120.4979 121.2472 112.3238 119.5304 128.1459 119.9333 120.6013 119.4655 123.2406 116.0231 120.7363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 9 9 4 4 5 5 6 6 4 4 6 6 4 4 5 5 3 3 10 10 3 3 11 11 6 6 13 13 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 4 4 7 7 4 4 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 3 5 12 1 3 8 14 1 2 1 2 7 10 7 10 8 11 8 11 1 12 1 12 9 13 9 13 2 14 2 14 -179.9885 0.0083 -0.0159 179.9993 179.9961 -0.0002 -0.002 -179.9864 0.0006 179.9973 -179.9971 -0.0004 -0.0128 -179.9978 179.9845 -0.0005 0.003 179.9945 -179.9942 -0.0027 0.019 -179.9979 -179.9967 -0.0136 -0.005 179.9948 -179.9965 0.0034 0.0047 179.9884 -179.9952 -0.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 14 14 14 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= 2346 NPrTT= 11831 LenC2= 2257 LenP2D= 8275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.23D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01486 0.01654 0.01794 0.01930 0.01978 0.02019 0.02048 0.02054 0.02123 0.02237 0.02301 0.13366 0.16000 0.16000 0.16007 0.16088 0.20150 0.22155 0.22967 0.23584 0.25330 0.28127 0.29416 0.34099 0.34982 0.35082 0.35800 0.36286 0.37882 0.39063 0.42312 0.44114 0.45995 0.52502 0.53199 0.56634 RFO step: Lambda=-4.89864472D-05 EMin= 1.48609842D-02 1 2 3 0.00195527 0.00000484 0.00000000 0.00000453 0.00000191 0.00000191 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.42967 3.40999 2.55410 2.57440 2.71810 2.74158 2.68563 2.60987 2.06635 2.66376 2.07078 2.05993 2.68932 2.06823 2.06990 1.55919 2.02404 1.96573 2.03405 2.28340 2.14346 1.94201 2.19771 1.97220 2.15501 2.15598 2.06851 2.10194 2.11273 1.98565 2.06529 2.23225 2.08863 2.11254 2.08202 2.15343 2.02224 2.10752 -3.14154 0.00014 -0.00017 3.14153 -3.14150 -0.00001 0.00000 3.14158 -0.00009 -3.14159 3.14151 0.00001 -0.00004 -3.14156 3.14154 0.00002 -0.00001 3.14159 3.14159 0.00001 0.00016 -3.14156 -3.14151 -0.00004 0.00001 -3.14158 3.14159 0.00000 0.00000 -3.14158 3.14159 0.00001 0.00199 0.00031 -0.00216 0.00090 -0.00114 -0.00145 -0.00032 -0.00156 -0.00032 -0.00085 -0.00022 -0.00056 -0.00080 -0.00026 -0.00005 -0.00080 -0.00013 0.00037 -0.00022 -0.00015 -0.00033 -0.00033 0.00066 0.00051 0.00023 -0.00074 0.00006 0.00007 -0.00013 0.00025 -0.00036 0.00011 0.00001 -0.00018 0.00017 -0.00038 0.00013 0.00024 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00773 0.00473 -0.00149 0.00051 -0.00123 0.00037 0.00018 -0.00024 0.00027 0.00056 0.00018 0.00093 -0.00054 0.00011 -0.00005 0.00062 -0.00124 0.00251 -0.00292 0.00041 -0.00083 -0.00284 0.00367 0.00174 0.00386 -0.00560 0.00086 -0.00076 -0.00010 -0.00202 0.00058 0.00144 0.00043 -0.00018 -0.00025 -0.00081 0.00024 0.00056 0.00002 0.00006 -0.00008 -0.00004 0.00005 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00008 0.00003 0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00550 -0.00018 -0.00391 0.00210 -0.00219 -0.00546 -0.00050 -0.00259 -0.00093 -0.00197 -0.00064 -0.00216 -0.00150 -0.00076 -0.00017 -0.00437 0.00029 -0.00017 0.00042 -0.00024 -0.00155 0.00129 0.00026 0.00036 0.00107 -0.00143 -0.00024 0.00113 -0.00089 0.00290 -0.00316 0.00027 0.00024 -0.00140 0.00116 -0.00096 0.00012 0.00085 -0.00019 -0.00046 0.00056 0.00022 -0.00029 0.00003 0.00000 0.00001 0.00029 0.00000 0.00024 -0.00005 0.00014 -0.00009 0.00019 -0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00051 -0.00013 -0.00028 0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.01323 0.00455 -0.00540 0.00260 -0.00342 -0.00509 -0.00031 -0.00282 -0.00066 -0.00142 -0.00047 -0.00123 -0.00205 -0.00066 -0.00021 -0.00376 -0.00095 0.00233 -0.00250 0.00016 -0.00238 -0.00155 0.00394 0.00210 0.00494 -0.00704 0.00062 0.00038 -0.00100 0.00087 -0.00258 0.00171 0.00067 -0.00157 0.00091 -0.00178 0.00036 0.00141 -0.00017 -0.00040 0.00047 0.00018 -0.00024 0.00003 -0.00001 0.00001 0.00025 0.00001 0.00020 -0.00004 0.00011 -0.00009 0.00017 -0.00003 0.00003 0.00003 -0.00003 -0.00004 -0.00042 -0.00010 -0.00023 0.00010 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 3.44290 3.41454 2.54870 2.57700 2.71468 2.73649 2.68531 2.60704 2.06570 2.66235 2.07031 2.05870 2.68727 2.06757 2.06968 1.55544 2.02309 1.96807 2.03156 2.28356 2.14108 1.94046 2.20165 1.97430 2.15995 2.14894 2.06913 2.10232 2.11174 1.98652 2.06271 2.23396 2.08929 2.11097 2.08292 2.15165 2.02261 2.10893 3.14148 -0.00026 0.00030 -3.14148 3.14145 0.00002 -0.00001 -3.14159 0.00016 -3.14158 -3.14147 -0.00003 0.00006 3.14153 -3.14148 -0.00001 0.00002 -3.14157 3.14156 -0.00003 -0.00027 3.14153 3.14145 0.00006 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14158 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002160 0.000538 0.006183 0.001957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.971633e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 3 5 5 6 6 7 8 8 9 4 7 4 9 4 5 6 7 10 8 11 12 9 13 14 1.8149 1.8045 1.3516 1.3623 1.4384 1.4508 1.4212 1.3811 1.0935 1.4096 1.0958 1.0901 1.4231 1.0945 1.0953 -DE/DX = 0.002|-DE/DX = 0.0003|-DE/DX = -0.0022|-DE/DX = 0.0009|-DE/DX = -0.0011|-DE/DX = -0.0014|-DE/DX = -0.0003|-DE/DX = -0.0016|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = -0.0003|-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 4 4 4 4 5 1 1 2 3 3 7 3 3 8 1 1 5 6 6 9 2 2 8 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 7 9 5 6 6 2 3 3 7 10 10 8 11 11 5 12 12 9 13 13 8 14 14 89.3351 115.969 112.6283 116.5427 130.829 122.8114 111.2689 125.9197 112.9986 123.4729 123.5285 118.5168 120.4325 121.0507 113.7691 118.3322 127.8986 119.6696 121.0397 119.2907 123.3823 115.866 120.7518 -DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-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 7 7 4 4 9 9 4 4 5 5 6 6 4 4 6 6 4 4 5 5 3 3 10 10 3 3 11 11 6 6 13 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 4 4 7 7 4 4 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 3 5 12 1 3 8 14 1 2 1 2 7 10 7 10 8 11 8 11 1 12 1 12 9 13 9 13 2 14 2 180.0031 0.0082 -0.0099 -180.0036 180.0055 -0.0004 -0.0001 -180.0007 -0.0051 -179.9998 -180.0045 0.0008 -0.0024 180.0018 -180.0031 0.0011 -0.0007 -180.0002 180.0 0.0005 0.0089 180.0019 180.0047 -0.0022 0.0004 180.0005 179.9998 -0.0001 0.0 180.0007 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:8,6,5,9,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:14SN2C3C3C3C3C3C3C3HHHHH/rB:;;s1s2s3;s3;s3;s1s5;s6;s2s8;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.751039 0.000000 2.610059 2.464065 0.000000 1.751247 1.350286 1.423278 0.000000 2.593136 3.682664 1.452455 2.386719 0.000000 3.937158 2.854575 1.403715 2.416072 2.592609 0.000000 1.757454 3.857862 2.343278 2.525091 1.352681 3.705703 0.000000 4.459774 2.438100 2.399959 2.718983 3.803376 1.392419 4.712088 0.000000 3.960621 1.354724 2.763627 2.291524 4.195459 2.431565 4.738291 1.416221 0.000000 3.646953 4.631202 2.215842 3.396936 1.082217 2.926161 2.168493 4.286574 4.949017 0.000000 4.778797 3.943270 2.169526 3.415913 2.902052 1.088698 4.196204 2.167212 3.428316 2.821087 0.000000 2.473570 4.881885 3.388387 3.571551 2.189388 4.712718 1.078064 5.775466 5.810277 2.647676 5.090403 0.000000 5.547765 3.403731 3.396736 3.805823 4.731593 2.159849 5.735960 1.087991 2.169165 5.064129 2.511020 6.784865 0.000000 4.830982 2.083326 3.859779 3.273620 5.288290 3.428402 5.774726 2.189630 1.096270 6.042293 4.342980 6.837104 2.511698 0.000000 3.1575351 1.3314198 0.9365220 -9.93067 -9.92968 -9.91958 -9.91928 -7.72273 -5.74455 -5.73935 -5.73390 -0.88943 -0.81634 -0.74943 -0.68471 -0.67719 -0.58903 -0.56092 -0.53035 -0.47241 -0.44992 -0.43345 -0.41114 -0.38847 -0.37136 -0.35977 -0.34750 -0.31897 -0.31277 -0.28489 -0.23172 -0.21582 -0.21501 -0.07687 -0.05068 -0.00567 0.01078 0.05988 0.09163 0.10462 0.11877 0.12711 0.13433 0.14603 0.18299 0.19618 0.22542 0.23562 0.25285 0.26642 0.27629 0.28846 0.29467 0.31977 0.32610 0.34487 0.35004 0.35707 0.36058 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74104 1.22735 0.97759 1.00722 1.09680 0.81139 1.79191 1.79828 1.80693 0.21114 0.20980 0.20922 0.62516 0.71283 0.81242 0.28365 0.46476 0.83906 1.15971 0.83037 0.88494 0.74296 0.92341 1.17446 0.83903 -0.16345 0.27267 0.27196 1.17432 0.81400 0.75882 0.36889 0.93085 0.90077 0.79647 -0.13845 -0.34123 0.21172 1.17427 0.81394 0.74221 0.70602 0.87722 0.90994 0.83228 0.05834 0.21287 0.26704 1.17432 0.81413 0.75158 0.48218 0.89609 0.94661 0.80181 0.03298 0.12287 0.23337 1.17438 0.81406 0.75786 0.51623 0.92538 0.95280 0.74468 0.00908 0.18722 0.22780 1.17436 0.81414 0.75837 0.64386 0.97381 0.84919 0.81263 0.19271 0.02438 0.29478 1.17437 0.81417 0.75650 0.49011 0.94291 0.91841 0.76766 0.09060 -0.03852 0.24958 1.17442 0.81418 0.76868 0.49578 0.90523 0.92089 0.75835 0.14836 0.15885 0.22324 0.51547 0.22585 0.51714 0.22778 0.51160 0.21087 0.51621 0.25009 0.51569 0.23900 0.0661 3.2392 0.0003 3.2399 -48.1431 -59.3830 -62.8037 -0.1074 -0.0006 -0.0004 8.6335 -2.6064 -6.0271 -0.1074 -0.0006 -0.0004 -34.4833 50.1166 0.0274 -12.7571 12.8469 0.0136 -13.2795 6.5914 0.0083 0.0009 -908.3713 -499.3849 -71.5525 57.0655 0.0012 42.6278 -0.0014 0.0022 0.0029 -252.7767 -211.1471 -103.6084 -0.0022 -0.0024 15.0213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:8,6,5,9,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:14SN2C3C3C3C3C3C3C3HHHHH/rB:;;s1s2s3;s3;s3;s1s5;s6;s2s8;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.789090 0.000000 2.693810 2.485269 0.000000 1.814902 1.351572 1.438356 0.000000 2.678151 3.701850 1.450780 2.404034 0.000000 4.029890 2.871779 1.421173 2.432185 2.611615 0.000000 1.804489 3.876574 2.361743 2.544413 1.381081 3.745739 0.000000 4.545658 2.452484 2.433005 2.737314 3.836181 1.409602 4.759023 0.000000 4.019597 1.362315 2.792564 2.301124 4.222213 2.449131 4.771122 1.423128 0.000000 3.731707 4.678900 2.247296 3.437204 1.093466 2.987504 2.184340 4.362385 5.013101 0.000000 4.884107 3.967572 2.190475 3.440790 2.928746 1.095809 4.248082 2.186602 3.451165 2.892153 0.000000 2.512262 4.913340 3.416453 3.604171 2.223771 4.762910 1.090069 5.834042 5.855285 2.655149 5.151798 0.000000 5.639974 3.422127 3.437463 3.830288 4.774193 2.185360 5.793036 1.094458 2.178800 5.153784 2.539154 6.853908 0.000000 4.875266 2.087504 3.887694 3.279910 5.313622 3.446674 5.803092 2.195260 1.095342 6.106292 4.366771 6.877451 2.518686 0.000000 3.0551802 1.2973316 0.9106424 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 11831 LenC2= 2254 LenP2D= 8234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.32D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -721.857854670220 -721.873219179256 -0.015364509036 -722.002270443167 -0.129051263911 -722.002815327412 -0.000544884244 -722.022053544821 -0.019238217410 -722.023109607947 -0.001056063126 -722.023211081147 -0.000101473199 -722.023215053999 -0.000003972852 -722.023218087024 -0.000003033024 -722.023253850111 -0.000035763088 -722.023253919312 -0.000000069200 -722.023253924316 -0.000000005004 -722.023253978646 -0.000000054330 -722.023253981821 -0.000000003175 -722.023253981867 -0.000000000046 -722.023253981875 -0.000000000008 -722.023253981883 -0.000000000008 -722.023253982 17 7.198134099683e+02 -2.635844951353e+03 7.254972749746e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18318964. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.60078721e-02 1.27441006e+00 1.17156884e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 7 6 6 6 6 6 6 6 1 1 1 1 1 0.021081087 -0.041527885 0.000013576 0.002855703 -0.007302928 -0.000002621 0.013307389 0.006831559 -0.000012203 -0.017808948 0.007912413 -0.000004344 -0.024460387 0.019407637 0.000021743 0.000115012 0.008285380 0.000006438 0.012510219 -0.001461251 -0.000022591 -0.010286879 -0.001053438 -0.000006128 -0.004996656 -0.003212178 0.000019921 0.004577389 0.006653999 -0.000000774 -0.000456939 0.004580249 -0.000003599 0.007191216 -0.000481062 0.000001328 -0.004174344 0.001191502 -0.000000114 0.000546138 0.000176004 -0.000010633 0.041527885 0.010160622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -722.028256587351 -722.028355351902 -0.000098764552 -722.028339207641 0.000016144261 -722.028386018452 -0.000046810810 -722.028387934227 -0.000001915776 -722.028451083348 -0.000063149121 -722.028451069532 0.000000013816 -722.028451115400 -0.000000045867 -722.028451205213 -0.000000089814 -722.028451215935 -0.000000010722 -722.028451216084 -0.000000000148 -722.028451216084 0.000000000000 -722.028451216090 -0.000000000006 -722.028451216 13 7.193718094077e+02 -2.622473027490e+03 7.191012686480e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18318410. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 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 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 -88.120767 -14.013093 -9.971248 -9.945562 -9.944339 -9.936809 -9.934326 -9.924933 -9.923929 -7.722261 -5.744171 -5.739710 -5.733451 -0.884593 -0.800965 -0.744064 -0.681150 -0.671096 -0.585256 -0.559854 -0.526858 -0.468261 -0.449761 -0.428713 -0.406672 -0.382493 -0.370039 -0.358352 -0.346548 -0.316621 -0.313708 -0.282410 -0.230934 -0.217327 -0.214130 -0.080365 -0.056034 -0.010199 -0.007915 0.045595 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0.00467 0.00692 0.01191 0.00472 0.00022 0.00123 0.00182 0.00143 0.00049 -0.00027 -0.00032 0.00054 0.00163 0.00300 0.00049 -0.00063 0.00000 0.00173 0.00387 0.00400 -0.00486 0.00991 -0.01238 0.01145 -0.00335 -0.00988 -0.08086 0.05390 0.00942 0.00001 -0.08488 0.03055 -0.12560 -0.04896 0.00004 0.00000 0.00003 0.14719 -0.00003 0.00000 0.00001 0.00009 0.02941 0.08116 -0.00001 -0.29550 -0.04322 0.60103 -0.59953 -0.38328 0.22541 0.27825 1.16523 0.73319 -0.00009 -0.51410 -0.49562 -0.29685 0.06158 -0.00037 2.03344 0.00014 -0.18737 -0.41931 -0.11932 0.00008 0.60863 -0.44714 0.00059 -0.51141 -0.87322 -0.07201 0.00077 1.59231 1.64095 -0.49890 0.00088 1.96486 2.32273 0.58501 -0.00002 -0.83668 -0.33270 0.78537 1.06962 -0.75553 -0.45654 0.80746 -0.34774 -0.17925 -0.58541 0.99926 0.49773 1.80804 -1.06412 -3.41425 0.97297 -1.24163 -1.87867 0.00000 0.07754 -0.06690 -0.22999 -0.08158 0.04750 -0.06486 -0.04661 -0.05550 -0.04177 0.00438 -0.06700 -0.04767 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74108 1.22729 0.97837 1.00687 1.09933 0.83185 1.79118 1.79667 1.80716 0.21147 0.21032 0.20945 0.61222 0.68784 0.81110 0.32131 0.47343 0.85849 1.15973 0.83036 0.88606 0.74873 0.92239 1.16982 0.83794 -0.15653 0.27082 0.27547 1.17435 0.81402 0.75878 0.38328 0.92643 0.89354 0.79224 -0.14872 -0.35327 0.21306 1.17436 0.81395 0.73965 0.72998 0.85862 0.89392 0.82046 0.07039 0.20270 0.26456 1.17436 0.81416 0.75105 0.50431 0.89064 0.93582 0.79729 0.03048 0.11591 0.24021 1.17441 0.81409 0.75702 0.53140 0.91403 0.94633 0.74259 0.01134 0.18504 0.23358 1.17446 0.81416 0.75713 0.65840 0.95960 0.82723 0.79739 0.19486 0.03385 0.29985 1.17440 0.81419 0.75655 0.49896 0.93662 0.91314 0.76314 0.08842 -0.03619 0.25170 1.17443 0.81419 0.76878 0.49768 0.90106 0.91814 0.75841 0.14783 0.15648 0.22590 0.51004 0.23566 0.51375 0.23558 0.50747 0.22610 0.51307 0.25617 0.51574 0.23908 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S N C C C C C C C H H H H H 0.324584 0.055209 0.546276 -0.568596 -0.254224 -0.309838 -0.516926 -0.160917 -0.362902 0.254305 0.250670 0.266426 0.230756 0.245177 0.00000 -6.80687057e-03 1.26888347e+00 -8.86547857e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0173 3.2252 -0.0002 3.2252 -47.9703 -59.0674 -63.2822 -0.0379 0.0001 -0.0003 8.8030 -2.2941 -6.5089 -0.0379 0.0001 -0.0003 -36.0496 51.4237 0.0202 -12.6806 13.5135 0.0055 -13.9650 7.2067 0.0042 0.0003 -927.9681 -514.7049 -72.6245 62.9241 0.0110 48.8479 -0.0004 0.0102 0.0036 -257.7459 -216.9982 -107.4134 -0.0002 0.0029 17.3717 0 -722.0284512 7.016E-9 0.001094 6.5448245,-1.7056258,-4.8391987,-0.0281782,0.0000561,-0.0002194 C01 [X(C7H5N1S1)] -0.0068069 1.2688835 -0.0000887 @ 0.001983304 -0.001472467 0.000011911 0.002894428 0.000483931 -0.000001727 0.001649588 -0.000575406 0.000000640 -0.004297441 0.001371014 -0.000008746 -0.001021176 -0.001412588 0.000008684 -0.000364306 -0.000412148 -0.000000470 -0.000478738 0.002150893 -0.000012125 0.000625915 -0.000373534 0.000000454 -0.001125809 0.001146658 0.000000561 0.000383032 -0.000425914 0.000001132 -0.000088184 -0.000217754 -0.000000010 -0.000533089 -0.000276583 -0.000000997 0.000305089 0.000034340 -0.000000034 0.000067388 -0.000020443 0.000000726 130.14659999999998 AuxInfo=1/0/N:8,6,5,9,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:14SN2C3C3C3C3C3C3C3HHHHH/rB:;;s1s2s3;s3;s3;s1s5;s6;s2s8;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000289928 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H5NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.14659999999998 0 1 AuxInfo=1/0/N:8,6,5,9,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:14SN2C3C3C3C3C3C3C3HHHHH/rB:;;s1s2s3;s3;s3;s1s5;s6;s2s8;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26372.inp" -scrdir="/scratch/" chk=000289928-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 14 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 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 0 2 0 0 0 0 0 0 0 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 (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| 0.004382 0.001105 0.008325 0.002710 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.433589e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 461.9714831654 108 248 108 35 35 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:8,6,5,9,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:14SN2C3C3C3C3C3C3C3HHHHH/rB:;;s1s2s3;s3;s3;s1s5;s6;s2s8;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.789091 0.000000 2.693811 2.485270 0.000000 1.814903 1.351572 1.438356 0.000000 2.678151 3.701850 1.450779 2.404034 0.000000 4.029890 2.871779 1.421174 2.432184 2.611615 0.000000 1.804489 3.876574 2.361742 2.544413 1.381081 3.745738 0.000000 4.545658 2.452484 2.433006 2.737314 3.836182 1.409602 4.759023 0.000000 4.019598 1.362315 2.792564 2.301124 4.222213 2.449131 4.771121 1.423127 0.000000 3.731707 4.678901 2.247296 3.437204 1.093466 2.987504 2.184339 4.362385 5.013101 0.000000 4.884107 3.967571 2.190475 3.440789 2.928746 1.095808 4.248081 2.186602 3.451164 2.892153 0.000000 2.512261 4.913339 3.416452 3.604171 2.223771 4.762909 1.090069 5.834042 5.855285 2.655149 5.151797 0.000000 5.639975 3.422126 3.437463 3.830287 4.774193 2.185360 5.793036 1.094458 2.178800 5.153784 2.539153 6.853907 0.000000 4.875266 2.087504 3.887694 3.279909 5.313622 3.446674 5.803092 2.195260 1.095342 6.106292 4.366770 6.877450 2.518686 0.000000 C7H5NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:8,6,5,9,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:14SN2C3C3C3C3C3C3C3HHHHH/rB:;;s1s2s3;s3;s3;s1s5;s6;s2s8;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 3.0551802 1.2973314 0.9106423 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= 2346 NPrTT= 11831 LenC2= 2254 LenP2D= 8234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.32D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -721.869774002934 -721.871735215315 -0.001961212381 -722.007683997108 -0.135948781793 -722.007041959389 0.000642037719 -722.023964769192 -0.016922809803 -722.028304187922 -0.004339418730 -722.028396555676 -0.000092367754 -722.028401459371 -0.000004903696 -722.028403201994 -0.000001742622 -722.028429465843 -0.000026263850 -722.028429473240 -0.000000007396 -722.028429488109 -0.000000014869 -722.028429559225 -0.000000071117 -722.028429568791 -0.000000009566 -722.028429568916 -0.000000000124 -722.028429568925 -0.000000000010 -722.028429568933 -0.000000000008 -722.028429569 17 7.193718247462e+02 -2.622472825190e+03 7.191010877091e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18318586. IVT= 55042 IEndB= 55042 NGot= 402653184 MDV= 385272702 LenX= 385272702 LenY= 385260597 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18308679. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.68D-15 2.22D-09 XBig12= 3.94D+02 1.11D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.68D-15 2.22D-09 XBig12= 7.18D+01 1.74D+00. 42 vectors produced by pass 2 Test12= 5.68D-15 2.22D-09 XBig12= 1.03D+00 1.40D-01. 42 vectors produced by pass 3 Test12= 5.68D-15 2.22D-09 XBig12= 1.11D-03 5.58D-03. 37 vectors produced by pass 4 Test12= 5.68D-15 2.22D-09 XBig12= 4.14D-07 8.74D-05. 8 vectors produced by pass 5 Test12= 5.68D-15 2.22D-09 XBig12= 3.03D-11 9.66D-07. 2 vectors produced by pass 6 Test12= 5.68D-15 2.22D-09 XBig12= 2.77D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 215 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.566 1.973 97.574 0.000 -0.002 36.288 309.513 -5.495 226.937 0.001 -0.005 52.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT263.700S 2018-04-13T00:05:34.000+02:00 -88.12077 -14.01310 -9.97125 -9.94557 -9.94434 -9.93681 -9.93433 -9.92494 -9.92393 -7.72226 -5.74417 -5.73971 -5.73345 -0.88460 -0.80097 -0.74407 -0.68115 -0.67110 -0.58526 -0.55986 -0.52686 -0.46826 -0.44976 -0.42872 -0.40667 -0.38249 -0.37004 -0.35835 -0.34655 -0.31662 -0.31371 -0.28241 -0.23094 -0.21733 -0.21413 -0.08037 -0.05604 -0.01020 -0.00792 0.04559 0.08616 0.09986 0.11399 0.12258 0.13154 0.14253 0.18055 0.19176 0.22125 0.23242 0.25446 0.25980 0.27324 0.28994 0.28999 0.31979 0.32177 0.34474 0.34580 0.35054 0.36064 0.37514 0.39026 0.39504 0.41895 0.42339 0.43522 0.44308 0.45150 0.46588 0.54361 0.55920 0.57608 0.58539 0.60404 0.62281 0.64241 0.66484 0.67838 0.70627 0.71827 0.84030 0.87294 0.88696 0.90876 0.93869 0.95982 0.99585 1.09685 1.11286 1.14324 1.20813 1.31809 1.36999 1.45324 5.08553 5.11044 5.21756 7.41591 22.29325 22.44814 22.49620 22.57319 22.62320 22.67719 22.72299 31.52487 191.67509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S N C C C C C C C H H H H H 0.324455 0.055213 0.546218 -0.568396 -0.254249 -0.309862 -0.516856 -0.160935 -0.362941 0.254325 0.250661 0.266421 0.230767 0.245179 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S N C C C C C C C 0.324455 0.055213 0.546218 -0.568396 0.000076 -0.059201 -0.250434 0.069832 -0.117762 0.00000 -2.08441928e-01 1.25181401e+00 -8.90844738e-05 1.39565924e+02 1.97283471e+00 9.75741294e+01 -1.30119362e-04 -1.62406743e-03 3.62879301e+01 -0.0024 -0.0022 -0.0018 7.5272 8.0966 20.7793 183.2477 209.4067 348.4114 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 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 183.2361 209.4040 348.4113 422.9433 467.0758 468.6661 523.6628 572.5996 639.4321 693.0373 710.0440 749.3520 771.2325 821.3020 852.3791 892.4340 928.8832 980.0235 1032.5653 1051.1538 1099.0265 1123.3646 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