Gaussian 09 GINC-KIMIK2106 CBGUSER 000005830 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.20759999999996 0 1 AuxInfo=1/0/N:6,7,9,10,5,8,3,4,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:24SS1NNCCCC3CCHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s3;s1s2s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26282.inp" -scrdir="/scratch/" chk=000005830.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 1.0078250 0 0 2 2 0 0 0 0 0 0 1 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 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 5 8 8 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.8278 1.7771 1.6893 1.4713 1.4656 1.4666 1.4092 1.465 1.4663 1.0965 1.0956 1.0957 1.0961 1.0957 1.0963 1.0943 1.0966 1.0947 1.0944 1.0897 1.0949 1.0939 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 8 8 9 1 1 1 3 3 11 3 3 3 13 13 14 3 3 3 16 16 17 1 1 2 4 4 4 19 19 20 4 4 4 22 22 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 6 7 7 9 10 10 3 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 4 4 19 20 21 20 21 21 22 23 24 23 24 24 98.9732 110.0385 111.5893 109.4362 122.4114 123.9732 113.6154 113.0638 108.919 106.9299 110.8378 109.1275 107.7575 110.5205 112.2132 110.6289 108.3569 106.4956 108.4225 112.1412 112.0735 110.294 108.6733 107.9097 105.4495 117.5108 116.6947 125.7936 108.51 108.3451 113.8986 109.2761 108.1429 108.5984 109.5935 108.1864 112.673 109.2086 107.5148 109.6229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 11 12 2 4 1 11 12 1 11 12 13 14 15 13 14 15 16 17 18 16 17 18 1 2 1 2 19 20 21 19 20 21 22 23 24 22 23 24 175.0817 -61.2322 54.9574 89.6886 -90.003 -175.5768 61.7991 -56.7173 62.738 -59.886 -178.4024 59.359 -61.7105 177.0597 -177.6826 61.2479 -59.9819 56.008 -66.54 176.3022 -66.0249 171.4271 54.2693 179.6565 -0.0062 -0.468 179.8692 -128.194 113.2652 -7.6955 51.9187 -66.6221 172.4172 -149.3093 91.7089 -29.6456 30.576 -88.4058 150.2396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 144 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 24 24 24 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= 4656 NPrTT= 21986 LenC2= 4318 LenP2D= 13752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.16D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00222 0.00289 0.00560 0.00809 0.00922 0.01040 0.01058 0.01637 0.02088 0.02835 0.05563 0.06896 0.07238 0.07291 0.07357 0.07457 0.07509 0.07563 0.07584 0.07686 0.09215 0.12649 0.12981 0.14792 0.15566 0.15923 0.15936 0.15990 0.16018 0.16068 0.16121 0.16250 0.16390 0.16540 0.17069 0.17611 0.20146 0.22518 0.24823 0.24957 0.26078 0.28718 0.33801 0.34029 0.34104 0.34123 0.34160 0.34199 0.34245 0.34293 0.34328 0.34369 0.34486 0.34659 0.34744 0.34938 0.35925 0.36291 0.36454 0.36942 0.39112 0.42417 0.47907 0.63009 0.70954 RFO step: Lambda=-1.49898226D-07. 1 2 3 0.00254502 0.00000373 0.00000000 0.00000317 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.89930 3.48877 3.25841 2.65186 2.78349 2.78776 2.60283 2.79276 2.79782 2.08484 2.07737 2.08570 2.08691 2.10410 2.08707 2.08196 2.10266 2.09087 2.09027 2.07898 2.08198 2.09009 2.08647 1.78526 2.05401 2.04493 2.00264 2.12671 2.13614 2.01945 2.00661 1.73747 1.74077 1.98673 1.97593 1.98961 1.91752 1.91290 1.95762 1.89144 1.89113 1.89185 1.91268 1.91308 1.94911 1.91016 1.89897 1.87927 2.15581 1.96766 2.15949 1.92153 1.92023 1.90041 1.90314 1.90833 1.91013 1.89349 1.94276 1.93387 1.90296 1.90346 1.88680 -1.82490 0.30485 2.33939 -0.08814 3.07530 -1.25090 3.04369 0.73440 1.24808 -0.74052 -3.04981 -0.75501 -2.83149 1.34947 3.01403 0.93754 -1.16468 2.78447 0.68789 -1.39321 -0.98116 -3.07774 1.12435 3.08577 -0.03392 -0.00857 -3.12827 -2.06085 2.12440 0.03106 1.03647 -1.06147 3.12838 -3.00686 1.18247 -0.91779 0.17927 -1.91458 2.26835 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00007 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00004 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00008 -0.00007 -0.00006 0.00013 0.00001 0.00000 -0.00001 -0.00007 0.00003 0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00005 -0.00001 0.00003 0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00027 0.00002 -0.00003 0.00016 0.00015 0.00011 0.00003 0.00000 -0.00016 0.00003 0.00003 0.00006 -0.00001 -0.00006 0.00000 0.00001 -0.00001 -0.00003 0.00005 0.00001 0.00010 -0.00003 0.00005 0.00003 -0.00047 -0.00011 0.00023 -0.00004 0.00022 -0.00006 -0.00015 0.00028 0.00009 0.00010 -0.00007 -0.00022 -0.00011 0.00002 -0.00022 -0.00004 0.00019 0.00016 0.00006 -0.00007 -0.00008 -0.00005 0.00021 -0.00006 0.00009 -0.00005 -0.00005 -0.00011 0.00015 0.00002 0.00006 0.00006 -0.00018 0.00003 0.00017 0.00009 -0.00019 -0.00017 0.00006 0.00141 0.00163 0.00151 -0.00159 -0.00128 0.00121 0.00089 0.00118 0.00075 0.00042 0.00071 -0.00169 -0.00159 -0.00166 -0.00111 -0.00101 -0.00109 -0.00230 -0.00223 -0.00204 -0.00300 -0.00293 -0.00275 0.00105 0.00135 -0.00177 -0.00147 -0.00302 -0.00311 -0.00300 -0.00037 -0.00046 -0.00035 0.00054 0.00065 0.00040 -0.00212 -0.00200 -0.00225 0.00020 0.00000 0.00002 -0.00007 0.00000 0.00013 -0.00004 0.00003 -0.00002 0.00001 0.00004 0.00005 0.00000 -0.00003 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00025 -0.00019 -0.00012 0.00021 -0.00005 -0.00003 0.00008 -0.00014 -0.00008 0.00008 -0.00008 0.00015 0.00006 0.00006 -0.00009 -0.00014 -0.00001 0.00013 0.00006 -0.00002 0.00014 -0.00005 -0.00013 0.00004 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00011 -0.00006 0.00003 -0.00008 0.00007 -0.00015 0.00013 -0.00002 0.00001 -0.00005 -0.00041 -0.00063 -0.00057 0.00045 0.00034 -0.00051 -0.00024 -0.00040 -0.00059 -0.00033 -0.00048 -0.00123 -0.00119 -0.00112 -0.00104 -0.00100 -0.00093 0.00089 0.00098 0.00090 0.00068 0.00076 0.00069 0.00053 0.00042 0.00025 0.00015 -0.00062 -0.00054 -0.00052 -0.00037 -0.00028 -0.00026 -0.00219 -0.00212 -0.00205 -0.00245 -0.00238 -0.00231 -0.00007 0.00002 0.00000 0.00008 0.00015 0.00024 -0.00001 0.00003 -0.00018 0.00004 0.00007 0.00011 -0.00002 -0.00009 0.00000 0.00001 -0.00005 -0.00003 0.00004 0.00002 0.00010 -0.00006 0.00009 -0.00021 -0.00066 -0.00023 0.00044 -0.00009 0.00019 0.00001 -0.00030 0.00019 0.00017 0.00002 0.00008 -0.00016 -0.00005 -0.00007 -0.00035 -0.00005 0.00032 0.00022 0.00004 0.00007 -0.00014 -0.00018 0.00026 -0.00005 0.00012 -0.00006 -0.00006 -0.00012 0.00016 0.00014 -0.00001 0.00009 -0.00025 0.00010 0.00001 0.00023 -0.00021 -0.00016 0.00001 0.00100 0.00100 0.00094 -0.00114 -0.00094 0.00070 0.00064 0.00078 0.00015 0.00009 0.00023 -0.00292 -0.00278 -0.00279 -0.00215 -0.00202 -0.00202 -0.00140 -0.00124 -0.00114 -0.00232 -0.00217 -0.00206 0.00157 0.00177 -0.00152 -0.00133 -0.00364 -0.00365 -0.00352 -0.00074 -0.00075 -0.00062 -0.00166 -0.00147 -0.00165 -0.00457 -0.00438 -0.00456 3.89923 3.48880 3.25841 2.65195 2.78365 2.78800 2.60282 2.79279 2.79764 2.08488 2.07743 2.08581 2.08689 2.10400 2.08707 2.08197 2.10261 2.09085 2.09031 2.07900 2.08208 2.09003 2.08656 1.78505 2.05335 2.04469 2.00308 2.12661 2.13633 2.01946 2.00631 1.73766 1.74094 1.98675 1.97601 1.98946 1.91747 1.91284 1.95727 1.89139 1.89145 1.89208 1.91272 1.91315 1.94898 1.90998 1.89923 1.87921 2.15593 1.96761 2.15943 1.92140 1.92039 1.90055 1.90313 1.90842 1.90988 1.89360 1.94277 1.93410 1.90275 1.90331 1.88682 -1.82390 0.30586 2.34033 -0.08928 3.07436 -1.25020 3.04433 0.73518 1.24823 -0.74043 -3.04958 -0.75793 -2.83427 1.34668 3.01188 0.93553 -1.16670 2.78307 0.68665 -1.39435 -0.98349 -3.07991 1.12228 3.08734 -0.03216 -0.01009 -3.12959 -2.06449 2.12075 0.02754 1.03573 -1.06222 3.12776 -3.00852 1.18100 -0.91943 0.17470 -1.91896 2.26379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000027 0.008935 0.002546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.858864e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 5 8 8 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 2.0634 1.8462 1.7243 1.4033 1.473 1.4752 1.3774 1.4779 1.4805 1.1032 1.0993 1.1037 1.1043 1.1134 1.1044 1.1017 1.1127 1.1064 1.1061 1.1002 1.1017 1.106 1.1041 -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|-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 A36 A37 A38 A39 A40 5 5 5 6 8 8 9 1 1 1 3 3 11 3 3 3 13 13 14 3 3 3 16 16 17 1 1 2 4 4 4 19 19 20 4 4 4 22 22 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 6 7 7 9 10 10 3 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 4 4 19 20 21 20 21 21 22 23 24 23 24 24 102.2878 117.6861 117.1658 114.7429 121.8513 122.3918 115.7059 114.9702 99.5495 99.7387 113.831 113.2124 113.9965 109.866 109.6014 112.1633 108.3717 108.3536 108.3952 109.5887 109.6114 111.6759 109.4441 108.8032 107.674 123.5188 112.7387 123.7299 110.0955 110.0212 108.8855 109.0418 109.339 109.4426 108.4891 111.3121 110.8026 109.0316 109.0604 108.106 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 3 11 12 2 4 1 11 12 1 11 12 13 14 15 13 14 15 16 17 18 16 17 18 1 2 1 2 19 20 21 19 20 21 22 23 24 22 23 -104.5592 17.4668 134.0374 -5.05 176.2016 -71.6715 174.3903 42.078 71.5095 -42.4287 -174.741 -43.2587 -162.2326 77.3187 172.6912 53.7173 -66.7314 159.5384 39.4132 -79.8249 -56.2164 -176.3416 64.4203 176.8017 -1.9436 -0.4912 -179.2365 -118.0777 121.7191 1.7797 59.3854 -60.8177 179.2429 -172.2806 67.7506 -52.5852 10.2713 -109.6975 -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 0 0 0 164.20759999999996 AuxInfo=1/0/N:6,7,9,10,5,8,3,4,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:24SS1NNCCCC3CCHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s3;s1s2s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964020 0.000000 2.759053 5.044038 0.000000 2.719202 2.761173 4.789959 0.000000 1.827765 3.681697 1.471280 3.479830 0.000000 4.071118 5.951059 1.465552 5.687736 2.406280 0.000000 3.165911 5.329029 1.466581 5.654484 2.429694 2.393558 0.000000 1.777141 1.689298 4.103457 1.409176 2.740841 5.129555 4.690957 0.000000 4.115102 3.185198 6.115120 1.464958 4.738520 6.868117 7.001857 2.518903 0.000000 3.049672 4.127345 4.705775 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0.00010 -0.00052 -0.00103 0.00065 -0.00063 0.01789 0.00485 0.01039 -0.03811 0.03158 0.01036 0.00037 0.00644 0.01364 -0.05504 -0.07062 0.03368 -0.07500 0.11436 0.01754 -0.00361 -0.01820 -0.00231 0.01777 -0.02369 0.01796 -0.03680 0.02199 0.01719 0.06105 -0.03840 -0.13924 -0.17995 0.00859 -0.39011 -0.68449 0.20631 -0.43537 -0.32650 1.24593 0.48446 0.20933 0.32241 -0.62066 -0.41245 0.12968 0.00543 0.17060 0.40235 0.50348 -0.75465 -0.82055 -0.11550 0.33758 -0.29841 0.07094 0.03028 -0.24075 -0.99203 -0.93509 0.03525 0.32167 0.52578 0.04442 -0.08001 0.20641 0.07182 0.16094 -0.65679 0.15591 -0.13288 -0.11715 -0.08634 0.15104 -0.14327 -0.13627 0.14117 -0.09685 0.29282 0.09293 -0.15260 -0.49344 0.54844 -0.50156 -0.72300 -0.07410 -1.37922 0.23188 -0.04925 0.61128 0.44681 -0.21897 0.08314 -1.14656 -0.11929 -0.44171 -0.17739 1.60376 0.24576 0.54973 0.70015 0.64988 0.93097 0.06437 -0.67879 0.12356 -0.15895 0.01905 -0.07717 -0.16274 -0.08005 0.08609 0.09971 -0.08073 -0.11740 -0.01787 -0.11933 -0.06574 0.09865 0.01423 0.01288 0.02871 -0.00327 -0.01516 -0.02235 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|24 H 1S|2S 0.74102 1.22738 0.97732 1.00767 1.07561 0.83617 1.78922 1.81244 1.79598 0.21198 0.20829 0.21150 0.58726 0.88538 0.66701 0.27431 0.86602 0.52831 0.74104 1.22737 0.97740 1.00945 1.06497 0.87355 1.80692 1.79207 1.79725 0.21048 0.21288 0.21230 0.79630 0.60627 0.66635 0.86397 0.39701 0.68330 1.15940 0.83090 0.83687 0.71915 0.88123 1.07747 1.05172 0.03848 0.24579 0.23378 1.15926 0.83113 0.82973 0.63780 0.99704 0.96218 1.09126 0.10135 0.03896 0.29918 1.17432 0.81414 0.72479 0.77891 0.81501 0.96464 0.86513 0.04703 0.25743 0.14498 1.17426 0.81429 0.73605 0.67556 0.91083 0.93239 0.85239 0.19875 0.19170 0.13751 1.17424 0.81432 0.73415 0.68150 0.91638 0.85104 0.93372 0.18440 0.12797 0.20399 1.17456 0.81410 0.76308 0.66921 0.84291 0.88510 0.79818 0.23168 0.19177 0.26113 1.17422 0.81436 0.73729 0.68641 0.80095 0.98746 0.92059 0.09251 0.22308 0.18642 1.17421 0.81437 0.73629 0.68735 0.96593 0.79781 0.94637 0.19112 0.08891 0.20828 0.51346 0.23018 0.51849 0.21598 0.51679 0.25668 0.51736 0.28415 0.51544 0.24936 0.51668 0.28230 0.51558 0.23093 0.51598 0.26037 0.51547 0.25143 0.51411 0.24453 0.50686 0.21331 0.51512 0.25227 0.51515 0.24796 0.50837 0.21385 -0.1149 4.3432 -1.3393 4.5465 -64.2197 -82.5791 -77.9507 -10.5440 -3.1058 -1.8423 10.6968 -7.6626 -3.0342 -10.5440 -3.1058 -1.8423 21.8175 69.7811 -3.3894 10.9971 31.9935 -5.5645 7.1426 18.6040 -1.8442 -4.0440 -2262.5620 -777.6188 -347.5334 -101.4094 -10.0238 -82.1295 -10.1381 -15.3866 -10.6627 -549.8063 -464.9879 -180.2146 -16.9602 -18.7673 -26.8900 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:6,7,9,10,5,8,3,4,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:24SS1NNCCCC3CCHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s3;s1s2s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.145989 0.000000 2.944777 4.068882 0.000000 2.696528 2.740032 5.129993 0.000000 2.063421 3.292206 1.403305 4.327707 0.000000 3.524192 5.389724 1.472960 5.953335 2.461637 0.000000 3.514894 3.812966 1.475219 5.035521 2.456805 2.482910 0.000000 1.846179 1.724278 3.914180 1.377360 3.047549 4.903781 3.911150 0.000000 4.121287 3.120161 6.319034 1.477863 5.539519 7.270080 6.018268 2.495914 0.000000 2.919406 4.121731 5.655096 1.480542 4.911390 6.150036 5.729074 2.504793 2.504839 0.000000 2.496036 2.475196 2.106536 4.138988 1.103250 3.428995 2.673806 2.767624 5.138271 5.020199 0.000000 2.496706 4.110479 2.096128 4.957741 1.099294 2.668525 3.418318 3.758546 6.222728 5.371506 1.847174 0.000000 3.770016 5.868875 2.119594 6.395997 2.644439 1.103704 3.421977 5.335431 7.767274 6.509986 3.671826 2.374289 0.000000 4.559331 6.122522 2.116741 6.858480 3.363923 1.104345 2.698825 5.800756 8.114451 7.099513 4.197810 3.613199 1.790550 0.000000 3.277048 5.531277 2.155637 5.586465 2.919242 1.113440 2.840629 4.740554 6.946616 5.564235 3.920779 3.197721 1.797729 1.798718 0.000000 4.561657 4.804237 2.118612 6.099091 3.355123 2.717657 1.104431 5.005311 7.036914 6.759203 3.601546 4.183761 3.689926 2.463168 3.185271 0.000000 3.700747 3.070848 2.116859 4.807049 2.610064 3.420028 1.101726 3.620988 5.595267 5.754210 2.346816 3.642265 4.224308 3.692725 3.837469 1.801018 0.000000 3.282637 3.850465 2.151018 4.508144 2.925237 2.815623 1.112678 3.608653 5.497742 5.064897 3.226403 3.914050 3.833716 3.122215 2.722614 1.802775 1.787792 0.000000 4.685649 3.855293 7.117091 2.128834 6.195726 8.036486 6.962925 3.205378 1.106442 2.774619 5.791109 6.743007 8.426720 8.944148 7.709707 8.011767 6.540410 6.485304 0.000000 4.731365 3.872626 6.803557 2.127656 6.203184 7.673154 6.329915 3.225134 1.106122 2.784144 5.878899 6.962974 8.272393 8.448302 7.243220 7.278152 5.971715 5.658036 1.801751 0.000000 4.386261 2.510974 6.196428 2.108774 5.430603 7.315638 5.794766 2.564291 1.100151 3.430949 4.834607 6.177681 7.841153 8.101032 7.142600 6.779291 5.190205 5.418355 1.800208 1.801099 0.000000 4.012299 4.842980 6.678142 2.107224 5.980407 7.166584 6.627685 3.383255 2.496484 1.101736 6.033058 6.469036 7.567953 8.079505 6.525401 7.629622 6.613744 5.884177 2.568209 2.452285 3.573036 0.000000 2.926427 4.517284 5.850500 2.146070 4.936487 6.268648 6.184690 2.893665 3.182471 1.106029 5.104989 5.174886 6.441892 7.295458 5.728872 7.238126 6.239045 5.647589 3.156579 3.677021 4.047971 1.797731 0.000000 2.705469 4.452120 5.195567 2.138268 4.679292 5.493959 5.245888 2.788213 3.304965 1.104115 4.986510 5.173634 5.922014 6.391417 4.774542 6.204160 5.462477 4.470797 3.778334 3.388088 4.138259 1.796493 1.789245 0.000000 1.5877466 0.5494752 0.4599718 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 21986 LenC2= 4323 LenP2D= 13704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.03D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1141.81222766644 -1141.86753218025 -0.055304513811 -1141.92763860798 -0.060106427730 -1141.93295211238 -0.005313504403 -1141.96466451868 -0.031712406299 -1141.97718261847 -0.012518099789 -1141.97780470795 -0.000622089483 -1141.97786729683 -0.000062588874 -1141.97787608734 -0.000008790515 -1141.97793018675 -0.000054099406 -1141.97793024066 -0.000000053906 -1141.97793011746 0.000000123192 -1141.97793040678 -0.000000289315 -1141.97793046666 -0.000000059881 -1141.97793046763 -0.000000000975 -1141.97793046773 -0.000000000094 -1141.97793046776 -0.000000000033 -1141.97793046774 0.000000000018 -1141.97793047 18 1.138628558988e+03 -4.171885874123e+03 1.153679665820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.52148366e-02 1.70874041e+00 -5.26940303e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017478613 0.000744178 0.046878085 -0.010505358 -0.008566380 -0.008435188 -0.005905967 -0.000003813 0.008475565 0.014201985 -0.029105970 0.004614044 0.015044439 0.016060954 -0.018191492 -0.001597925 0.012551472 0.000461540 0.005340868 0.000482853 0.011224308 -0.031921571 0.017100477 -0.016205270 -0.000712184 0.001331188 -0.000076707 0.000188457 0.001241743 -0.000064946 -0.003913790 -0.012354678 -0.006646974 0.000667286 0.006192084 -0.004223452 -0.004045366 0.004403042 -0.002829678 0.002710516 -0.008834012 -0.011438779 0.004630779 -0.000337136 0.003594756 0.000432926 -0.011851185 -0.007269910 -0.006505303 -0.001588497 0.003156952 0.004871634 0.003685450 -0.001055771 -0.002171352 0.006611057 -0.004616338 -0.008310607 0.001536603 0.003200104 0.005285419 -0.008458954 -0.000119236 -0.005781275 0.002572243 -0.000650294 0.004775684 0.009930481 -0.002236010 0.005742093 -0.003343200 0.002454691 0.046878085 0.010515498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1142.02040118152 -1142.02058804298 -0.000186861457 -1142.02058800693 0.000000036050 -1142.02082001854 -0.000232011610 -1142.02081996767 0.000000050864 -1142.02082017870 -0.000000211023 -1142.02082027730 -0.000000098608 -1142.02082028757 -0.000000010261 -1142.02082028775 -0.000000000183 -1142.02082028776 -0.000000000007 -1142.02082028777 -0.000000000018 -1142.02082028777 0.000000000002 -1142.02082029 12 1.138111030727e+03 -4.169955860512e+03 1.153311291001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.068706 -88.022171 -14.048897 -14.018639 -9.985768 -9.946328 -9.934353 -9.925832 -9.923896 -9.913718 -7.669572 -7.624230 -5.692334 -5.686768 -5.680954 -5.647975 -5.639686 -5.635871 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5.31722 7.36363 7.48746 22.40249 22.48066 22.52387 22.56119 22.57820 22.58670 31.46492 31.47228 191.59506 191.73603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.06871 -88.02217 -14.04890 -14.01864 -9.98577 -9.94633 -9.93435 -9.92583 -9.92390 -9.91372 -7.66957 -7.62423 -5.69233 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0.07770 -0.14608 -0.13646 -0.15874 -0.83930 0.12952 -0.68542 0.01593 -0.03906 0.30374 -0.16757 -0.11531 0.29943 -0.43241 -0.86102 0.11983 -0.03673 -0.22898 0.02556 0.31631 -0.29839 -0.12083 -0.15668 -0.02331 -0.42546 0.35438 0.02567 -0.11673 0.07115 0.11773 0.12672 -0.19214 0.25970 -0.30648 0.15642 -0.41078 0.27594 -0.14944 0.56685 -0.17009 -0.55844 -1.35007 0.61656 -0.12774 0.15145 0.20563 0.66947 -0.69837 1.09169 0.18572 0.67738 0.92377 1.16783 -0.12910 0.42511 0.28701 0.04279 -0.31186 -0.14261 -0.04805 -0.17197 0.18507 -0.10431 -0.02761 -0.05475 -0.01855 -0.01597 0.03559 -0.04626 -0.04071 -0.02609 -0.04158 -0.14120 0.07596 0.06889 0.00232 -0.02775 0.02592 -0.00838 -0.00858 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|24 H 1S|2S 0.74107 1.22731 0.97826 1.00820 1.07179 0.86290 1.79237 1.79681 1.80523 0.21216 0.21187 0.21070 0.61618 0.66872 0.77399 0.48348 0.61114 0.86783 0.74102 1.22739 0.97724 1.00964 1.05588 0.89021 1.80670 1.78974 1.79979 0.21055 0.21335 0.21197 0.79172 0.57520 0.69828 0.91854 0.36842 0.78136 1.15926 0.83115 0.83188 0.64733 0.99919 0.99802 1.05621 0.12744 0.14208 0.20920 1.15922 0.83114 0.82765 0.64575 0.98127 0.97270 1.10803 0.09038 0.07686 0.30270 1.17453 0.81409 0.74047 0.73930 0.81413 0.90858 0.84202 0.12801 0.24303 0.15855 1.17428 0.81439 0.73616 0.68246 0.87132 0.86895 0.94037 0.14842 0.14806 0.20503 1.17428 0.81439 0.73523 0.68809 0.95044 0.86377 0.86815 0.19737 0.14718 0.15041 1.17467 0.81421 0.77363 0.61198 0.81858 0.89642 0.76622 0.18161 0.14927 0.24446 1.17426 0.81438 0.73562 0.69813 0.80260 0.93440 0.94902 0.10454 0.19825 0.20525 1.17426 0.81440 0.73531 0.70067 0.96775 0.78710 0.93313 0.20729 0.08529 0.21157 0.49788 0.20205 0.51305 0.22588 0.51258 0.26123 0.51228 0.26144 0.50796 0.26942 0.51296 0.26884 0.50840 0.23542 0.50797 0.27199 0.51045 0.25611 0.51072 0.25846 0.50152 0.22543 0.51299 0.26082 0.50755 0.23538 0.50711 0.23399 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 24 S S N N C C C C C C H H H H H H H H H H H H H H 0.059986 -0.067000 -0.001750 0.004299 -0.562708 -0.589429 -0.589294 -0.431035 -0.616439 -0.616775 0.300075 0.261075 0.226189 0.226280 0.222618 0.218200 0.256183 0.220040 0.233440 0.230817 0.273058 0.226194 0.257079 0.258898 0.00000 1.79531968e-01 9.76796663e-01 9.50517505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4563 2.4828 2.4160 3.4942 -61.0256 -78.6999 -78.6810 -4.1192 -4.7375 -1.6361 11.7765 -5.8977 -5.8788 -4.1192 -4.7375 -1.6361 -18.5253 -39.4281 104.5323 -4.7713 4.2555 47.1577 -0.7094 -8.0830 40.2900 -7.2030 -2144.3943 -740.7285 -444.5278 43.6612 130.1099 17.5681 -36.2430 115.7082 -51.2348 -493.4190 -470.9451 -199.5955 -37.7728 35.7366 21.4497 0 -1142.0208203 2.872E-9 2.882E-5 8.755562,-4.3848051,-4.370757,-3.0625322,-3.5222067,-1.216404 C01 [X(C6H14N2S2)] 0.179532 0.9767967 0.9505175 @ -0.000000613 0.000021376 0.000025015 0.000015324 -0.000009547 -0.000010538 0.000044042 0.000018118 0.000056942 -0.000010797 0.000092869 -0.000041268 0.000027907 0.000019601 0.000030748 -0.000010732 0.000097401 0.000010273 -0.000071391 -0.000050986 0.000031311 0.000023322 -0.000027264 0.000011187 0.000013531 -0.000008577 0.000006914 0.000016494 -0.000073687 -0.000051016 -0.000009847 -0.000015987 -0.000011062 -0.000001641 -0.000001250 -0.000029854 0.000019029 0.000004790 -0.000034794 0.000006189 -0.000006924 -0.000010493 -0.000020983 -0.000040579 -0.000014905 -0.000012459 -0.000029536 -0.000027523 0.000007198 -0.000025769 0.000006088 -0.000003999 0.000011988 -0.000025350 -0.000002392 0.000020903 0.000012921 -0.000010492 -0.000021384 0.000005899 -0.000004612 -0.000001953 0.000002435 -0.000016884 0.000015358 0.000013267 0.000003185 0.000004563 0.000017347 0.000000621 0.000006475 0.000026456 164.20759999999996 AuxInfo=1/0/N:6,7,9,10,5,8,3,4,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:24SS1NNCCCC3CCHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s3;s1s2s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000005830 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H14N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.20759999999996 0 1 AuxInfo=1/0/N:6,7,9,10,5,8,3,4,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:24SS1NNCCCC3CCHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s3;s1s2s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29024.inp" -scrdir="/scratch/" chk=000005830-Freq.chk nprocshared=8 mem=21GB #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 000005830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 1.0078250 0 0 2 2 0 0 0 0 0 0 1 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 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| 0.000170 0.000056 0.135758 0.035252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.400662e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 736.5127484421 144 320 144 48 48 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 24 24 24 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 0 164.20759999999996 AuxInfo=1/0/N:6,7,9,10,5,8,3,4,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:24SS1NNCCCC3CCHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s3;s1s2s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.145989 0.000000 2.944778 4.068882 0.000000 2.696528 2.740031 5.129993 0.000000 2.063421 3.292205 1.403305 4.327706 0.000000 3.524192 5.389724 1.472959 5.953334 2.461637 0.000000 3.514895 3.812966 1.475220 5.035521 2.456804 2.482910 0.000000 1.846179 1.724278 3.914181 1.377359 3.047549 4.903781 3.911150 0.000000 4.121286 3.120161 6.319034 1.477863 5.539519 7.270080 6.018268 2.495914 0.000000 2.919406 4.121731 5.655095 1.480542 4.911390 6.150035 5.729074 2.504793 2.504839 0.000000 2.496037 2.475196 2.106536 4.138988 1.103250 3.428995 2.673807 2.767624 5.138271 5.020199 0.000000 2.496707 4.110479 2.096129 4.957741 1.099295 2.668525 3.418318 3.758545 6.222728 5.371506 1.847174 0.000000 3.770016 5.868875 2.119593 6.395996 2.644439 1.103703 3.421977 5.335431 7.767274 6.509986 3.671826 2.374289 0.000000 4.559332 6.122522 2.116740 6.858480 3.363923 1.104346 2.698825 5.800756 8.114451 7.099513 4.197810 3.613199 1.790549 0.000000 3.277049 5.531278 2.155637 5.586466 2.919243 1.113439 2.840630 4.740554 6.946616 5.564235 3.920780 3.197722 1.797729 1.798718 0.000000 4.561658 4.804237 2.118612 6.099090 3.355122 2.717657 1.104430 5.005310 7.036913 6.759202 3.601545 4.183761 3.689927 2.463169 3.185272 0.000000 3.700747 3.070848 2.116859 4.807049 2.610063 3.420027 1.101726 3.620988 5.595267 5.754210 2.346816 3.642265 4.224307 3.692725 3.837469 1.801017 0.000000 3.282637 3.850465 2.151018 4.508144 2.925236 2.815623 1.112678 3.608653 5.497742 5.064897 3.226403 3.914051 3.833716 3.122215 2.722615 1.802775 1.787792 0.000000 4.685648 3.855293 7.117091 2.128834 6.195725 8.036485 6.962924 3.205378 1.106442 2.774619 5.791110 6.743006 8.426720 8.944148 7.709708 8.011767 6.540410 6.485304 0.000000 4.731364 3.872626 6.803557 2.127656 6.203183 7.673154 6.329915 3.225134 1.106122 2.784144 5.878899 6.962974 8.272393 8.448302 7.243221 7.278152 5.971716 5.658036 1.801751 0.000000 4.386261 2.510974 6.196428 2.108775 5.430603 7.315637 5.794765 2.564291 1.100151 3.430949 4.834608 6.177681 7.841153 8.101032 7.142600 6.779290 5.190205 5.418354 1.800208 1.801099 0.000000 4.012298 4.842979 6.678142 2.107223 5.980406 7.166583 6.627684 3.383255 2.496483 1.101736 6.033058 6.469036 7.567952 8.079505 6.525401 7.629621 6.613744 5.884177 2.568208 2.452285 3.573035 0.000000 2.926427 4.517284 5.850501 2.146070 4.936488 6.268648 6.184690 2.893665 3.182470 1.106030 5.104990 5.174887 6.441892 7.295458 5.728873 7.238126 6.239046 5.647590 3.156578 3.677021 4.047971 1.797731 0.000000 2.705469 4.452120 5.195568 2.138268 4.679292 5.493959 5.245888 2.788214 3.304965 1.104115 4.986511 5.173634 5.922014 6.391417 4.774542 6.204160 5.462478 4.470798 3.778334 3.388088 4.138259 1.796493 1.789245 0.000000 C6H14N2S2 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 0 164.20759999999996 AuxInfo=1/0/N:6,7,9,10,5,8,3,4,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:24SS1NNCCCC3CCHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s3;s1s2s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5877466 0.5494752 0.4599718 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= 4656 NPrTT= 21986 LenC2= 4323 LenP2D= 13704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.03D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1141.86166164130 -1141.87422476032 -0.012563119020 -1141.95567375066 -0.081448990333 -1141.65713335290 0.298540397756 -1141.99191545870 -0.334782105802 -1142.01822246781 -0.026307009108 -1142.02051790893 -0.002295441122 -1142.02060307502 -0.000085166082 -1142.02061281734 -0.000009742324 -1142.02061345815 -0.000000640807 -1142.02089754296 -0.000284084809 -1142.02089790199 -0.000000359036 -1142.02089783254 0.000000069451 -1142.02089795117 -0.000000118632 -1142.02089795510 -0.000000003929 -1142.02089795580 -0.000000000696 -1142.02089795586 -0.000000000061 -1142.02089795588 -0.000000000019 -1142.02089795588 -0.000000000005 -1142.02089796 19 1.138110514613e+03 -4.169954660955e+03 1.153310499945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 2818572288 MDV= 2763987207 LenX= 2763987207 LenY= 2763966030 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.14D-15 1.33D-09 XBig12= 2.97D+02 1.18D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.14D-15 1.33D-09 XBig12= 1.27D+02 2.00D+00. 72 vectors produced by pass 2 Test12= 6.14D-15 1.33D-09 XBig12= 1.01D+00 1.40D-01. 72 vectors produced by pass 3 Test12= 6.14D-15 1.33D-09 XBig12= 3.48D-04 2.15D-03. 37 vectors produced by pass 4 Test12= 6.14D-15 1.33D-09 XBig12= 1.23D-08 1.11D-05. 3 vectors produced by pass 5 Test12= 6.14D-15 1.33D-09 XBig12= 9.60D-13 1.97D-07. 1 vectors produced by pass 6 Test12= 6.14D-15 1.33D-09 XBig12= 2.56D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 329 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.941 -3.989 121.435 6.123 -0.970 80.095 271.564 -23.266 281.958 18.667 -6.992 129.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT551.400S 2017-04-14T00:41:55.000+02:00 -88.06873 -88.02220 -14.04890 -14.01864 -9.98581 -9.94634 -9.93435 -9.92583 -9.92390 -9.91373 -7.66959 -7.62426 -5.69235 -5.68679 -5.68098 -5.64800 -5.63971 -5.63590 -0.88432 -0.86140 -0.71338 -0.67268 -0.65795 -0.64957 -0.60843 -0.60558 -0.52958 -0.48535 -0.44389 -0.43460 -0.43232 -0.42392 -0.40943 -0.39669 -0.36662 -0.35943 -0.35124 -0.34836 -0.34480 -0.33760 -0.33307 -0.31959 -0.29797 -0.27346 -0.20263 -0.18083 -0.17812 -0.16996 -0.04237 -0.01000 0.01844 0.07154 0.07701 0.08562 0.09898 0.10248 0.10794 0.12796 0.13516 0.13949 0.14673 0.14902 0.16267 0.17038 0.17632 0.18238 0.18576 0.19063 0.19954 0.20751 0.21811 0.22529 0.23843 0.25398 0.26787 0.27960 0.28796 0.28996 0.29912 0.31482 0.31861 0.34176 0.35963 0.36649 0.37092 0.39448 0.41186 0.42958 0.43613 0.47495 0.54792 0.55798 0.58145 0.58401 0.63015 0.63993 0.64868 0.68440 0.69975 0.71905 0.73831 0.75203 0.80530 0.83230 0.85697 0.86558 0.89653 0.92978 0.94987 0.99382 1.01596 1.03069 1.04049 1.06612 1.08875 1.09525 1.10122 1.12148 1.12592 1.13623 1.15710 1.21400 1.24928 1.27739 1.38401 1.40391 5.15794 5.17074 5.17709 5.21143 5.25178 5.31721 7.36361 7.48742 22.40246 22.48065 22.52387 22.56119 22.57819 22.58669 31.46491 31.47228 191.59504 191.73600 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 24 S S N N C C C C C C H H H H H H H H H H H H H H 0.060038 -0.066580 -0.001751 0.004644 -0.562689 -0.589416 -0.589371 -0.431855 -0.616572 -0.616796 0.300076 0.261072 0.226186 0.226286 0.222630 0.218226 0.256193 0.220080 0.233435 0.230823 0.273146 0.226189 0.257089 0.258916 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S N N C C C C C C 0.060038 -0.066580 -0.001751 0.004644 -0.001541 0.085686 0.105128 -0.431855 0.120833 0.125398 0.00000 1.53561719e-02 -1.18865583e+00 6.89733559e-01 1.66941103e+02 -3.98937765e+00 1.21434540e+02 6.12299385e+00 -9.69677854e-01 8.00950358e+01 -0.0028 -0.0017 0.0014 7.1554 8.9606 18.5824 30.9225 53.5898 55.4612 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 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