Gaussian 09 GINC-KIMIK2022 CBGUSER 000219341 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.3038999999998 0 1 AuxInfo=1/0/N:19,17,18,13,14,15,16,10,11,7,5,12,6,8,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:33SS1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s1s6;s1s2s3;s6;s8;s4;s10;s11s13;s12;s12;s15;s16;s17s18;s5;s5;s7;s7;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31843.inp" -scrdir="/scratch/" chk=000219341.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 000219341 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 32 32 14 14 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 8 9 9 5 6 9 7 12 24 7 20 21 8 10 22 23 11 13 25 14 26 15 16 14 27 28 17 29 18 30 19 31 19 32 33 1.7466 1.7842 1.6283 1.4811 1.43 1.3798 1.4755 1.4185 1.0215 1.5479 1.1184 1.1148 1.4151 1.4016 1.1147 1.1165 1.3894 1.3959 1.0937 1.3982 1.0899 1.4096 1.4163 1.4046 1.0913 1.0895 1.3963 1.0896 1.3918 1.0864 1.3964 1.09 1.4009 1.0904 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 5 5 6 7 7 12 3 3 3 7 7 20 3 3 8 4 4 4 5 5 22 1 1 6 1 1 2 6 6 13 8 8 14 4 4 15 10 10 14 11 11 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 6 9 9 12 24 24 7 20 21 20 21 21 8 10 10 5 22 23 22 23 23 6 11 11 2 3 3 13 25 25 14 26 26 15 16 16 14 27 27 13 28 28 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 92.887 121.7125 123.1088 115.1571 120.2811 113.2078 115.1761 110.4525 109.5406 109.3114 110.3845 111.0612 105.9849 112.4917 127.091 120.417 112.6223 109.4886 108.0275 110.6642 109.9608 105.8189 110.3213 128.3526 121.325 124.181 109.1109 126.7079 117.9405 121.31 120.7483 118.1434 121.0292 120.8273 122.3789 117.8367 119.6597 121.4041 119.3038 119.2921 120.7651 119.695 119.5397 119.585 120.8261 119.5814 119.6473 120.3983 119.9465 120.8607 119.4 119.7393 120.7473 119.5766 119.676 119.4918 120.364 120.1441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 9 9 8 8 6 6 6 9 9 9 5 5 9 9 5 5 6 6 12 12 12 24 24 24 7 7 24 24 3 3 3 20 20 20 21 21 21 3 3 10 10 3 3 8 8 1 1 6 6 6 6 25 25 8 8 26 26 4 4 16 16 4 4 15 15 10 10 27 27 12 12 29 29 12 12 30 30 15 15 31 31 16 16 32 32 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 9 9 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 11 2 3 7 20 21 7 20 21 8 10 8 10 1 2 1 2 5 22 23 5 22 23 15 16 15 16 4 22 23 4 22 23 4 22 23 1 11 1 11 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 17 29 17 29 18 30 18 30 11 28 11 28 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 0.071 -179.5419 179.0677 -1.0974 81.3269 -156.8812 -41.1592 -96.9026 24.8893 140.6113 179.7386 -0.4439 -1.8998 177.9177 -179.7848 0.0448 1.8792 -178.2912 66.9398 -56.6342 -171.4226 -74.9052 161.5208 46.7324 20.9522 -163.1257 162.0936 -21.9843 -173.3991 -50.4805 66.0671 65.3084 -171.7731 -55.2254 -51.9438 70.9748 -172.4776 0.9593 -179.3961 -178.8718 0.7728 179.4272 -0.9729 -0.7684 178.8315 179.3241 -0.6206 -0.251 179.8043 0.2815 -179.8161 -179.3208 0.5816 -0.2432 179.9026 179.7016 -0.1526 174.8236 -4.1751 -1.0265 179.9747 -175.0432 3.9325 0.9938 179.9695 0.2292 -179.9164 -179.6732 0.1812 0.6526 -179.4177 179.6639 -0.4063 -0.5825 179.5406 -179.5629 0.5602 -0.2353 179.8874 179.8352 -0.0421 0.2008 -179.9215 -179.9224 -0.0448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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 33 33 33 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= 11325 NPrTT= 56384 LenC2= 9853 LenP2D= 31230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.19D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00297 0.00618 0.00844 0.01117 0.01397 0.01490 0.01715 0.01793 0.01821 0.01886 0.01962 0.02032 0.02054 0.02070 0.02086 0.02090 0.02102 0.02111 0.02126 0.02139 0.02141 0.02147 0.02166 0.02175 0.04165 0.04299 0.04939 0.05409 0.05496 0.09134 0.09247 0.12616 0.12841 0.15394 0.15940 0.15995 0.15997 0.16000 0.16000 0.16002 0.16003 0.16019 0.16070 0.20783 0.21976 0.22000 0.22022 0.22076 0.22499 0.22944 0.23775 0.23982 0.24695 0.24955 0.25053 0.25257 0.26099 0.27352 0.28563 0.29195 0.31780 0.31905 0.32077 0.32636 0.34437 0.34653 0.34701 0.34784 0.34817 0.34835 0.34899 0.34936 0.35240 0.35324 0.36258 0.39019 0.40409 0.40804 0.41449 0.42127 0.42981 0.43808 0.44332 0.44701 0.45086 0.45515 0.45732 0.46115 0.46219 0.46936 0.49373 0.50737 RFO step: Lambda=-2.24264205D-07. 1 2 0.00142296 0.00000085 0.00001112 0.00001111 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.43083 3.48290 3.19891 2.79405 2.67769 2.63593 2.75435 2.64978 1.92605 2.94695 2.08559 2.08326 2.68790 2.67133 2.09029 2.08657 2.65573 2.66811 2.06740 2.67360 2.06778 2.69563 2.69781 2.67733 2.06908 2.06850 2.66832 2.06997 2.65952 2.07453 2.66993 2.07218 2.67695 2.07147 2.06845 1.58221 2.14400 2.09907 2.03938 2.18186 2.04796 2.04592 1.95168 1.87626 1.90535 1.90087 1.93232 1.89572 1.97085 2.21732 2.09498 1.95422 1.92956 1.90207 1.91958 1.88624 1.86960 1.93263 2.23103 2.11953 2.15993 1.89955 2.22369 2.06951 2.11669 2.09697 2.06656 2.11021 2.10641 2.13660 2.08144 2.06505 2.11399 2.08007 2.08912 2.10180 2.08759 2.09379 2.09933 2.10373 2.07978 2.10713 2.08330 2.09276 2.11468 2.07722 2.09127 2.10863 2.08056 2.09400 2.07153 2.10614 2.10551 0.00241 -3.13846 3.13514 -0.01115 1.62075 -2.57684 -0.52354 -1.47816 0.60743 2.66073 -3.11722 0.03308 -0.01694 3.13336 3.11946 -0.02705 0.01806 -3.12846 1.39507 -0.75193 -2.80235 -1.61162 2.52457 0.47415 0.13395 -3.02260 3.14079 -0.01576 -3.11202 -0.95939 1.07612 1.10013 -3.03043 -0.99492 -0.98314 1.16949 -3.07818 0.00702 -3.13524 3.14059 -0.00167 3.13277 -0.00117 0.00045 -3.13350 -3.14100 -0.00081 0.00139 3.14158 0.00102 -3.13991 3.13505 -0.00587 0.00009 3.14098 -3.14010 0.00079 3.12522 0.01179 -0.00155 -3.11498 -3.12752 0.01264 -0.00027 3.13989 -0.00130 3.14100 3.13962 -0.00127 0.00455 -3.13374 3.11837 -0.01992 -0.00085 3.14132 -3.14101 0.00117 -0.00559 3.13861 3.13267 -0.00631 0.00373 -3.14047 -3.13845 0.00054 0.00002 -0.00006 0.00012 -0.00006 -0.00007 0.00008 -0.00005 -0.00004 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 0.00008 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00006 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00012 0.00006 0.00005 -0.00007 0.00002 0.00001 0.00001 0.00005 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00007 -0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00009 0.00009 -0.00010 -0.00012 0.00012 0.00008 0.00005 0.00007 -0.00012 0.00004 0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00000 -0.00003 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0.00004 -0.00001 -0.00009 -0.00001 -0.00008 -0.00005 -0.00002 -0.00005 -0.00002 -0.00004 -0.00006 -0.00004 -0.00006 0.00004 0.00001 0.00011 0.00008 0.00009 0.00005 0.00006 0.00002 -0.00001 0.00003 0.00002 0.00006 -0.00005 -0.00009 -0.00002 -0.00005 0.00000 -0.00024 0.00017 -0.00005 -0.00006 0.00015 -0.00012 -0.00014 -0.00013 0.00010 -0.00014 -0.00007 0.00006 0.00020 -0.00006 0.00001 0.00006 -0.00001 -0.00003 -0.00004 0.00001 0.00012 0.00001 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00005 -0.00001 0.00009 -0.00001 -0.00004 0.00002 0.00002 0.00006 0.00012 -0.00012 -0.00004 -0.00024 0.00030 0.00014 -0.00024 -0.00012 0.00011 -0.00008 0.00038 -0.00005 0.00002 0.00000 -0.00001 0.00008 -0.00031 -0.00010 0.00029 -0.00007 0.00010 -0.00005 0.00015 -0.00010 0.00022 0.00001 -0.00023 0.00005 -0.00007 0.00002 0.00010 0.00000 -0.00009 -0.00001 0.00003 -0.00001 -0.00007 0.00006 0.00000 0.00004 -0.00008 0.00004 -0.00001 -0.00007 0.00008 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00008 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0.00003 -0.00001 0.00006 -0.00002 -0.00002 0.00002 0.00003 0.00010 0.00013 -0.00008 -0.00008 -0.00039 0.00024 0.00024 -0.00032 -0.00014 0.00007 -0.00016 0.00052 0.00001 0.00006 -0.00012 0.00005 0.00003 -0.00039 -0.00005 0.00035 -0.00007 0.00015 -0.00007 0.00023 -0.00016 0.00027 -0.00002 -0.00024 0.00004 -0.00013 0.00008 0.00011 -0.00003 -0.00008 -0.00013 0.00009 0.00004 -0.00011 0.00007 0.00003 0.00006 -0.00009 0.00003 0.00003 -0.00018 0.00016 -0.00008 0.00002 0.00006 -0.00008 0.00005 0.00003 0.00004 0.00007 -0.00011 0.00006 0.00009 -0.00014 0.00016 0.00009 -0.00038 -0.00017 -0.00110 -0.00157 -0.00159 -0.00027 -0.00074 -0.00077 0.00078 0.00081 -0.00002 0.00001 -0.00063 -0.00041 0.00014 0.00037 0.00179 0.00161 0.00169 0.00089 0.00071 0.00078 -0.00160 -0.00130 -0.00070 -0.00040 0.00009 -0.00015 0.00018 0.00056 0.00032 0.00065 0.00032 0.00009 0.00042 -0.00011 -0.00004 -0.00014 -0.00007 0.00005 0.00032 0.00009 0.00035 0.00009 0.00004 0.00001 -0.00004 -0.00004 0.00001 -0.00030 -0.00026 0.00004 0.00008 0.00009 0.00014 0.00039 0.00042 0.00010 0.00012 -0.00063 -0.00058 -0.00035 -0.00030 -0.00002 -0.00007 -0.00007 -0.00012 0.00014 -0.00002 0.00011 -0.00005 0.00036 0.00021 0.00031 0.00016 -0.00013 -0.00014 0.00002 0.00002 -0.00012 -0.00011 0.00004 0.00004 3.43071 3.48257 3.19918 2.79390 2.67751 2.63621 2.75430 2.64969 1.92598 2.94693 2.08550 2.08321 2.68794 2.67149 2.09021 2.08658 2.65579 2.66810 2.06741 2.67357 2.06779 2.69574 2.69779 2.67736 2.06907 2.06852 2.66828 2.07000 2.65955 2.07453 2.66999 2.07216 2.67693 2.07149 2.06848 1.58232 2.14413 2.09898 2.03930 2.18147 2.04820 2.04616 1.95136 1.87613 1.90542 1.90071 1.93284 1.89574 1.97091 2.21721 2.09503 1.95425 1.92916 1.90202 1.91993 1.88617 1.86975 1.93255 2.23126 2.11937 2.16020 1.89953 2.22345 2.06955 2.11656 2.09705 2.06667 2.11019 2.10633 2.13647 2.08153 2.06510 2.11389 2.08015 2.08915 2.10186 2.08750 2.09383 2.09936 2.10355 2.07994 2.10705 2.08332 2.09282 2.11460 2.07728 2.09130 2.10867 2.08063 2.09389 2.07159 2.10623 2.10537 0.00257 -3.13837 3.13476 -0.01132 1.61965 -2.57841 -0.52513 -1.47844 0.60668 2.65996 -3.11644 0.03389 -0.01696 3.13337 3.11883 -0.02746 0.01820 -3.12809 1.39686 -0.75031 -2.80066 -1.61074 2.52528 0.47493 0.13235 -3.02390 3.14009 -0.01616 -3.11193 -0.95954 1.07630 1.10069 -3.03011 -0.99426 -0.98281 1.16958 -3.07776 0.00691 -3.13528 3.14044 -0.00175 3.13283 -0.00085 0.00053 -3.13315 -3.14090 -0.00077 0.00140 3.14153 0.00098 -3.13990 3.13475 -0.00613 0.00013 3.14106 -3.14001 0.00092 3.12562 0.01221 -0.00145 -3.11485 -3.12815 0.01206 -0.00061 3.13960 -0.00133 3.14093 3.13955 -0.00138 0.00469 -3.13375 3.11848 -0.01996 -0.00050 3.14153 -3.14070 0.00132 -0.00572 3.13847 3.13270 -0.00630 0.00362 -3.14058 -3.13841 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000025 0.005822 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.099714e-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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 8 9 9 5 6 9 7 12 24 7 20 21 8 10 22 23 11 13 25 14 26 15 16 14 27 28 17 29 18 30 19 31 19 32 33 1.8155 1.8431 1.6928 1.4785 1.417 1.3949 1.4575 1.4022 1.0192 1.5595 1.1036 1.1024 1.4224 1.4136 1.1061 1.1042 1.4054 1.4119 1.094 1.4148 1.0942 1.4265 1.4276 1.4168 1.0949 1.0946 1.412 1.0954 1.4074 1.0978 1.4129 1.0965 1.4166 1.0962 1.0946 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 5 5 6 7 7 12 3 3 3 7 7 20 3 3 8 4 4 4 5 5 22 1 1 6 1 1 2 6 6 13 8 8 14 4 4 15 10 10 14 11 11 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 6 9 9 12 24 24 7 20 21 20 21 21 8 10 10 5 22 23 22 23 23 6 11 11 2 3 3 13 25 25 14 26 26 15 16 16 14 27 27 13 28 28 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 90.6542 122.8422 120.2677 116.8476 125.0113 117.3393 117.2226 111.8233 107.502 109.1686 108.9117 110.7138 108.6169 112.9213 127.0433 120.0335 111.9684 110.5555 108.9808 109.984 108.0738 107.1201 110.7314 127.8286 121.4399 123.755 108.8365 127.4079 118.5741 121.2771 120.1473 118.4052 120.9064 120.6884 122.4182 119.2577 118.3188 121.1228 119.1794 119.6977 120.4242 119.6101 119.9656 120.2829 120.5348 119.1629 120.7295 119.3641 119.9064 121.1625 119.0162 119.8211 120.8155 119.2071 119.9774 118.6901 120.6727 120.637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 9 9 8 8 6 6 6 9 9 9 5 5 9 9 5 5 6 6 12 12 12 24 24 24 7 7 24 24 3 3 3 20 20 20 21 21 21 3 3 10 10 3 3 8 8 1 1 6 6 6 6 25 25 8 8 26 26 4 4 16 16 4 4 15 15 10 10 27 27 12 12 29 29 12 12 30 30 15 15 31 31 16 16 32 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 9 9 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 11 2 3 7 20 21 7 20 21 8 10 8 10 1 2 1 2 5 22 23 5 22 23 15 16 15 16 4 22 23 4 22 23 4 22 23 1 11 1 11 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 17 29 17 29 18 30 18 30 11 28 11 28 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 0.138 -179.8207 179.6305 -0.639 92.8623 -147.6423 -29.9967 -84.6925 34.8029 152.4485 -178.6036 1.8953 -0.9705 179.5284 178.7321 -1.55 1.0346 -179.2475 79.9315 -43.0822 -160.5627 -92.3393 144.6471 27.1665 7.6749 -173.182 179.9538 -0.9031 -178.3057 -54.9692 61.6571 63.0327 -173.6308 -57.0045 -56.3296 67.0069 -176.3668 0.4023 -179.636 179.9424 -0.0959 179.4948 -0.0672 0.0255 -179.5365 -179.9658 -0.0463 0.0795 179.999 0.0582 -179.9035 179.6253 -0.3365 0.005 179.9647 -179.9147 0.045 179.0622 0.6757 -0.0886 -178.4751 -179.1937 0.7244 -0.0154 179.9027 -0.0745 179.9659 179.887 -0.0726 0.2608 -179.5498 178.6693 -1.1413 -0.0489 179.9844 -179.9665 0.0668 -0.3201 179.8292 179.4889 -0.3618 0.2138 -179.9355 -179.8198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.3038999999998 AuxInfo=1/0/N:19,17,18,13,14,15,16,10,11,7,5,12,6,8,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:33SS1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s1s6;s1s2s3;s6;s8;s4;s10;s11s13;s12;s12;s15;s16;s17s18;s5;s5;s7;s7;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016484 0.000000 2.588285 2.690874 0.000000 6.245728 4.985284 3.803774 0.000000 4.031571 3.162714 1.481086 2.516013 0.000000 2.601906 3.940122 1.430041 4.563690 2.542702 0.000000 4.817749 3.891192 2.488358 1.475515 1.547929 3.277912 0.000000 1.746637 4.162176 2.365533 5.857715 3.762124 1.415081 4.478868 0.000000 1.784238 1.628279 1.379756 4.733765 2.515915 2.371980 3.397991 2.558939 0.000000 3.944885 5.206790 2.535143 4.544167 3.057160 1.401573 3.532845 2.444412 3.713549 0.000000 2.827166 5.526788 3.673841 6.909892 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2.862549 7.245455 8.620732 2.460622 2.455593 1.412866 1.416582 0.000000 4.366803 2.729884 2.094192 2.775019 1.103648 3.360503 2.183025 4.422525 2.606658 4.032864 5.726548 3.711999 5.420405 6.133654 4.273881 4.680114 5.527957 5.843259 6.218980 0.000000 4.722139 4.177893 2.114668 2.751021 1.102414 2.676037 2.205304 4.047893 3.351115 2.711614 5.089035 3.073623 4.089978 5.093792 3.048204 4.232130 4.178098 5.099444 5.092261 1.791696 0.000000 4.870088 4.382252 2.740871 2.116626 2.198746 3.203785 1.106134 4.324443 3.655519 3.353132 5.308966 2.771071 4.538523 5.387124 2.767407 4.160420 4.132256 5.162827 5.169105 3.097727 2.592938 0.000000 4.613746 3.091154 2.761964 2.095349 2.172439 3.835788 1.104164 4.744722 3.057068 4.505658 5.989442 3.397241 5.792449 6.427890 4.029073 4.527871 5.433620 5.808929 6.203511 2.470750 3.094916 1.778140 0.000000 6.658312 4.667686 4.356484 1.019220 3.051769 5.417403 2.127847 6.604940 4.918014 5.694609 7.811965 2.076658 7.052235 7.996827 3.374570 2.588547 4.537632 3.990790 4.800696 2.970745 3.443814 2.962534 2.334079 0.000000 4.860500 5.565943 2.841974 4.167590 2.815440 2.191117 3.428331 3.456627 4.208343 1.094020 3.956977 4.091560 2.177584 3.452028 3.255779 5.358889 4.053085 5.866797 5.329333 3.791572 2.155348 3.031249 4.337796 5.096122 0.000000 3.120377 6.149610 4.546496 8.027495 5.932880 3.460222 6.654973 2.179915 4.591251 3.957259 1.094220 8.583718 3.452119 2.186142 8.015925 9.977249 8.966958 10.743405 10.300853 6.590488 6.108407 6.244231 6.793570 8.734022 5.051191 0.000000 5.695948 7.422787 4.687912 6.551784 5.164857 3.420902 5.716755 3.895719 5.816463 2.167877 3.445705 6.361029 1.094908 2.177877 5.246607 7.584347 5.635980 7.845959 6.984871 6.128269 4.603026 5.066822 6.497030 7.516557 2.495191 4.352884 0.000000 5.066507 7.659887 5.322523 8.148923 6.349685 3.915030 6.995854 3.416550 5.969789 3.450547 2.174902 8.295050 2.180510 1.094601 7.362221 9.631633 7.970765 10.090775 9.347622 7.218796 6.122294 6.368084 7.477877 9.034024 4.349131 2.514125 2.505960 0.000000 6.319112 6.132700 3.953385 2.745258 3.166667 3.946143 2.701487 5.263805 5.225800 3.274207 5.932152 2.195993 4.249476 5.494460 1.095380 3.452097 2.168187 3.918791 3.443058 4.083892 2.699360 2.157518 3.728623 3.752670 2.394828 6.991024 4.315309 6.330165 0.000000 8.789348 6.912280 6.280937 2.664645 4.837419 7.133967 4.117284 8.467326 7.070181 7.025493 9.545573 2.186383 8.287785 9.455693 3.446533 1.097797 3.913770 2.174034 3.447543 4.783439 4.736146 4.662239 4.618288 2.368122 6.152442 10.554867 8.480304 10.418462 4.364624 0.000000 8.599201 8.503412 6.246709 4.642199 5.399627 6.034108 5.066550 7.319872 7.587714 4.982494 7.714582 3.448482 5.531818 6.911601 2.167551 3.912489 1.096549 3.431309 2.177040 6.178001 4.640288 4.603628 6.102180 5.499328 3.985527 8.781046 5.095549 7.505670 2.477751 5.010276 0.000000 10.551216 9.092211 7.931709 4.605074 6.528776 8.469620 5.949176 9.877052 8.964466 7.963358 10.740862 3.450793 9.006605 10.337566 3.919948 2.165139 3.431416 1.096173 2.181755 6.672982 6.062475 6.187253 6.689915 4.680832 6.925680 11.813145 8.894264 11.163888 5.014938 2.489603 4.343493 0.000000 10.496829 9.770334 7.941945 5.358814 6.769701 8.051905 6.331577 9.428699 9.198922 7.169495 9.997112 3.957125 7.893304 9.291686 3.452765 3.448080 2.184519 2.187492 1.094576 7.247294 6.046540 6.191120 7.288095 5.877315 6.097966 11.082720 7.502888 9.939706 4.344223 4.351620 2.516580 2.522098 0.000000 0.5019027 0.1749550 0.1320919 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 56384 LenC2= 9737 LenP2D= 30714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.01D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1484.24020058345 -1484.12173457193 0.118466011522 -1484.41530057534 -0.293566003411 -1484.49438460073 -0.079084025390 -1484.52452545817 -0.030140857436 -1484.53461309907 -0.010087640908 -1484.53594323836 -0.001330139286 -1484.53599390817 -0.000050669808 -1484.53601514269 -0.000021234526 -1484.53627888580 -0.000263743104 -1484.53627824441 0.000000641389 -1484.53627936515 -0.000001120743 -1484.53627947569 -0.000000110539 -1484.53627955776 -0.000000082066 -1484.53627956095 -0.000000003191 -1484.53627956110 -0.000000000152 -1484.53627956108 0.000000000020 -1484.53627956105 0.000000000031 -1484.53627956 18 1.479699794703e+03 -6.626500596198e+03 2.094371636968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.86279712e-01 1.17426573e+00 5.59349619e-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 25 26 27 28 29 30 31 32 33 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035653751 -0.018347216 -0.006194356 0.007377417 -0.042487067 -0.025031059 0.006091229 0.021548951 0.007456302 -0.011176984 0.007963043 -0.004708557 -0.000403585 0.002697258 -0.007964170 0.008969730 -0.008564388 -0.006427196 0.004300716 -0.008767424 0.009987942 0.012897606 0.008148730 0.003062742 0.006144379 0.018343550 0.009292530 0.008825250 -0.003315674 -0.003606584 -0.010155580 0.000942783 0.002029398 -0.002225213 -0.021183563 0.000415412 0.003700104 0.010354119 0.005760530 -0.002785562 0.009359596 0.005712727 -0.005240647 -0.001611833 0.002114820 -0.001928602 -0.000536889 0.000853724 -0.003544275 0.008886099 0.003296406 0.010033019 0.000207169 -0.005042807 0.006886119 0.009264743 0.000519655 -0.005931513 0.002342049 0.008431211 -0.003775298 -0.004002399 0.004283039 0.001491119 -0.002301630 -0.005417117 0.001073298 0.006982166 -0.002812819 0.003916018 -0.002231752 0.001395155 -0.004475317 0.001924370 -0.002078913 -0.002950710 -0.000141390 0.000318299 0.001462158 0.001910906 0.001056404 -0.001861250 0.002519036 0.001743076 0.002279451 -0.001647815 0.003280016 0.001397761 -0.006664883 -0.001957861 -0.001689623 0.003724812 0.001556308 0.003565024 -0.000317354 -0.001555408 0.003387515 0.005001897 0.000231150 0.042487067 0.008924344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1484.55177234899 -1484.55192012486 -0.000147775870 -1484.55191933852 0.000000786336 -1484.55211274955 -0.000193411023 -1484.55211261928 0.000000130266 -1484.55211309174 -0.000000472459 -1484.55211332447 -0.000000232728 -1484.55211334871 -0.000000024244 -1484.55211334955 -0.000000000834 -1484.55211334982 -0.000000000270 -1484.55211334988 -0.000000000060 -1484.55211335 11 1.478909310820e+03 -6.564820918077e+03 2.064053510044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.130888 -88.050781 -14.084893 -14.020455 -10.009949 -9.978873 -9.961195 -9.954875 -9.951952 -9.949311 -9.934563 -9.934252 -9.929193 -9.927166 -9.905772 -9.905023 -9.902265 -9.901664 -9.894993 -7.732192 -7.652669 -5.754524 -5.750035 -5.742608 -5.676323 -5.668825 -5.663613 -0.936608 -0.864215 -0.806393 -0.770965 -0.763224 -0.723916 -0.707503 -0.689393 -0.673841 -0.658452 -0.650649 -0.606035 -0.579688 -0.564979 -0.555388 -0.534546 -0.526553 -0.490491 -0.486476 -0.464902 -0.456208 -0.434816 -0.430048 -0.425519 -0.417809 -0.410187 -0.403195 -0.384214 -0.381569 -0.374757 -0.372201 -0.358778 -0.345422 -0.338388 -0.336121 -0.334129 -0.323625 -0.320234 -0.315171 -0.299955 -0.287675 -0.264652 -0.261008 -0.230584 -0.224496 -0.196519 -0.194509 -0.172421 -0.080218 -0.058181 -0.040057 -0.036925 -0.031611 -0.019505 0.018415 0.047187 0.059049 0.076574 0.077721 0.086258 0.094221 0.099068 0.109790 0.111590 0.118616 0.125745 0.129594 0.133601 0.135490 0.142855 0.143776 0.159657 0.166247 0.173152 0.189059 0.203660 0.209280 0.211159 0.217833 0.227253 0.234894 0.239988 0.244141 0.253652 0.262846 0.269387 0.278366 0.282828 0.292177 0.303852 0.309022 0.314826 0.319647 0.326048 0.329462 0.333051 0.342493 0.344173 0.350746 0.355121 0.365275 0.365706 0.371027 0.372458 0.374492 0.379871 0.385730 0.391205 0.395928 0.404445 0.406644 0.413700 0.419604 0.426335 0.430932 0.435276 0.439683 0.456062 0.462722 0.472762 0.482410 0.491340 0.498012 0.510388 0.513049 0.536103 0.573768 0.581051 0.586015 0.591557 0.594550 0.596866 0.605380 0.611972 0.622865 0.632872 0.638437 0.664178 0.670604 0.677562 0.705167 0.712645 0.714269 0.717199 0.770913 0.790855 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74111 1.22723 0.97944 1.00545 1.09617 0.87627 1.79605 1.79404 1.80407 0.21062 0.21110 0.20973 0.67592 0.64889 0.77395 0.49643 0.41171 0.73188 0.74104 1.22736 0.97767 1.00878 1.06977 0.86850 1.80667 1.79239 1.79679 0.21013 0.21281 0.21234 0.79798 0.61051 0.66084 0.84725 0.43178 0.67380 1.15920 0.83099 0.82459 0.71870 0.98538 0.99149 1.10209 0.13120 0.03074 0.32036 1.15904 0.83129 0.80823 0.73537 0.95535 1.00055 1.17663 0.13054 0.17682 0.42432 1.17434 0.81415 0.73702 0.65022 0.73664 0.96853 0.92913 0.04139 0.21354 0.15211 1.17433 0.81401 0.76581 0.24273 0.89813 0.86786 0.82963 -0.23927 -0.13238 0.11840 1.17430 0.81428 0.73167 0.63604 0.77733 0.95879 0.90505 0.04624 0.24576 0.14778 1.17434 0.81393 0.73586 0.70530 0.90168 0.85302 0.85172 0.06377 0.06464 0.23586 1.17459 0.81408 0.77318 0.67611 0.81896 0.88530 0.80975 0.23365 0.11678 0.25270 1.17433 0.81409 0.74905 0.53350 0.93465 0.87908 0.81901 0.17489 0.04780 0.21613 1.17437 0.81411 0.75174 0.54525 0.93715 0.88163 0.79917 0.16341 0.02628 0.18025 1.17443 0.81412 0.76965 0.29454 0.88927 0.85282 0.82207 -0.10665 -0.07414 0.09352 1.17441 0.81414 0.75522 0.53294 0.90552 0.90770 0.79133 0.00640 0.13955 0.19916 1.17441 0.81418 0.75486 0.53335 0.90703 0.89641 0.80236 0.02852 0.10786 0.22455 1.17431 0.81415 0.74607 0.51363 0.91759 0.88523 0.83485 0.16007 0.08289 0.23407 1.17432 0.81417 0.74528 0.53832 0.88796 0.91043 0.83397 0.08447 0.19662 0.24410 1.17443 0.81412 0.75564 0.52847 0.90014 0.90247 0.79588 -0.00677 0.14482 0.21360 1.17444 0.81416 0.75783 0.51233 0.91731 0.88823 0.79265 0.14014 -0.00176 0.19747 1.17437 0.81423 0.74994 0.52536 0.90116 0.90044 0.81517 0.08641 0.11736 0.19251 0.50606 0.22876 0.51451 0.23303 0.51415 0.25849 0.51129 0.21737 0.49901 0.20727 0.51416 0.23965 0.51315 0.23752 0.51467 0.25111 0.51447 0.24871 0.51860 0.26455 0.51557 0.26766 0.51685 0.26436 0.51640 0.26121 0.51588 0.25702 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 25 26 27 28 29 30 31 32 33 S S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.309942 0.053579 -0.094748 -0.398135 -0.417064 0.660735 -0.437237 -0.400124 -0.555083 -0.342521 -0.273360 0.470379 -0.226376 -0.243521 -0.362853 -0.429633 -0.222784 -0.192797 -0.276956 0.265187 0.252463 0.227359 0.271348 0.293726 0.246192 0.249330 0.234221 0.236821 0.216854 0.216773 0.218789 0.222393 0.227104 0.00000 2.38648077e-01 1.20222471e+00 5.44240702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6066 3.0558 1.3833 3.4087 -122.3584 -127.7688 -131.9895 -14.9272 -12.4812 1.7112 5.0138 -0.3966 -4.6173 -14.9272 -12.4812 1.7112 112.0654 138.3068 101.4611 84.2615 63.0958 41.4390 46.9345 37.2929 64.9869 17.4652 -7113.7645 -2451.1632 -766.2623 -525.0290 -274.1060 -560.7300 -474.6442 20.6229 -510.9196 -1651.4381 -1462.3473 -548.7476 -94.2568 -77.9150 -198.5373 0 -1484.5521133 9.985E-9 4.105E-5 3.7276492,-0.2948347,-3.4328145,-11.0979755,-9.2794543,1.2722038 C01 [X(C15H14N2S2)] 0.2386481 1.2022247 0.5442407 @ 0.000080871 -0.000005979 -0.000026496 0.000069423 -0.000090976 -0.000061936 0.000105648 0.000132286 0.000013897 0.000000681 -0.000050249 -0.000044729 0.000023568 0.000021356 -0.000034866 -0.000017132 -0.000138998 -0.000041501 -0.000048268 0.000027270 0.000051750 -0.000047300 -0.000028955 0.000005464 -0.000186686 0.000013955 0.000063072 0.000027844 0.000070723 0.000033536 0.000029951 0.000042806 0.000015786 -0.000019598 -0.000072620 0.000014151 0.000025616 0.000019429 0.000003769 -0.000010578 -0.000017718 -0.000013665 0.000003218 0.000078770 0.000013737 -0.000010478 -0.000017399 0.000006023 -0.000042419 -0.000003962 0.000018339 -0.000003348 0.000026422 -0.000005006 0.000015117 -0.000016372 -0.000003410 -0.000005668 0.000007110 0.000037310 -0.000030931 -0.000013955 -0.000017454 0.000054075 -0.000001060 -0.000030877 0.000000668 -0.000001977 0.000000606 -0.000008318 0.000035867 -0.000002881 0.000005945 -0.000005377 -0.000015544 -0.000006657 0.000003651 -0.000000352 -0.000003689 -0.000000474 0.000001832 -0.000012016 -0.000002659 0.000006530 -0.000017244 -0.000016220 0.000008897 0.000002022 -0.000006812 0.000011364 0.000000184 -0.000001461 -0.000001602 0.000008650 0.000011883 0.000000205 0.000016850 0.000001697 -0.000005947 272.3038999999998 AuxInfo=1/0/N:19,17,18,13,14,15,16,10,11,7,5,12,6,8,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:33SS1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s1s6;s1s2s3;s6;s8;s4;s10;s11s13;s12;s12;s15;s16;s17s18;s5;s5;s7;s7;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000219341 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.3038999999998 0 1 AuxInfo=1/0/N:19,17,18,13,14,15,16,10,11,7,5,12,6,8,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:33SS1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s1s6;s1s2s3;s6;s8;s4;s10;s11s13;s12;s12;s15;s16;s17s18;s5;s5;s7;s7;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14073.inp" -scrdir="/scratch/" chk=000219341-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 000219341 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 32 32 14 14 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 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| 0.000148 0.000053 0.062964 0.029669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.066478e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.3060029483 234 536 234 75 75 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 33 33 33 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 0 0 0 0 0 0 0 0 0 272.3038999999998 AuxInfo=1/0/N:19,17,18,13,14,15,16,10,11,7,5,12,6,8,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:33SS1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s1s6;s1s2s3;s6;s8;s4;s10;s11s13;s12;s12;s15;s16;s17s18;s5;s5;s7;s7;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.119227 0.000000 2.646258 2.771290 0.000000 6.232094 4.706701 3.803391 0.000000 4.075387 3.169390 1.478549 2.501387 0.000000 2.673480 4.023537 1.416974 4.685493 2.542901 0.000000 4.829918 3.691104 2.516408 1.457538 1.559458 3.416967 0.000000 1.815519 4.272125 2.366618 5.940240 3.768508 1.422375 4.572457 0.000000 1.843070 1.692790 1.394877 4.596388 2.492157 2.395569 3.293867 2.601812 0.000000 4.027885 5.292983 2.533661 4.811043 3.072776 1.413607 3.793153 2.456451 3.745881 0.000000 2.898401 5.655086 3.687803 7.063367 4.994705 2.466469 5.734935 1.405351 4.000212 2.863040 0.000000 7.186371 5.971852 4.628472 1.402201 3.305480 5.228015 2.536879 6.588591 5.655352 4.967727 7.549742 0.000000 4.602384 6.452675 3.778844 6.135248 4.478714 2.429195 5.123556 2.800834 4.809782 1.411903 2.457455 6.176538 0.000000 4.166774 6.608805 4.228486 7.136426 5.270836 2.820469 5.954525 2.422475 4.916086 2.463456 1.414809 7.361028 1.416783 0.000000 7.143027 6.549875 4.636762 2.479025 3.563968 4.839138 3.007471 6.206774 5.864661 4.225712 6.949234 1.426468 5.242893 6.524924 0.000000 8.496223 6.987039 5.918297 2.441514 4.509797 6.587041 3.814473 7.961714 6.878547 6.297290 8.936097 1.427620 7.484239 8.715014 2.450511 0.000000 8.393983 7.919154 5.905341 3.758654 4.861974 5.944755 4.417822 7.302144 7.189223 5.093344 7.887455 2.461706 5.889715 7.256162 1.412016 2.815985 0.000000 9.561916 8.278942 6.948364 3.733652 5.585985 7.426533 4.997286 8.830910 8.029708 6.898062 9.671116 2.464156 7.938141 9.262065 2.823818 1.407356 2.434044 0.000000 9.532229 8.705671 6.958748 4.264279 5.748405 7.164650 5.258135 8.555136 8.181145 6.393918 9.216188 2.862550 7.245455 8.620732 2.460623 2.455593 1.412867 1.416582 0.000000 4.366802 2.729884 2.094191 2.775020 1.103648 3.360503 2.183025 4.422525 2.606657 4.032864 5.726548 3.711999 5.420405 6.133654 4.273881 4.680115 5.527957 5.843260 6.218981 0.000000 4.722138 4.177892 2.114668 2.751020 1.102414 2.676038 2.205304 4.047893 3.351115 2.711614 5.089035 3.073623 4.089978 5.093792 3.048204 4.232130 4.178098 5.099445 5.092262 1.791696 0.000000 4.870088 4.382252 2.740872 2.116626 2.198747 3.203785 1.106135 4.324443 3.655520 3.353132 5.308966 2.771071 4.538523 5.387124 2.767406 4.160420 4.132255 5.162828 5.169105 3.097728 2.592938 0.000000 4.613745 3.091153 2.761964 2.095348 2.172439 3.835788 1.104163 4.744722 3.057067 4.505658 5.989442 3.397241 5.792449 6.427889 4.029073 4.527871 5.433620 5.808930 6.203511 2.470750 3.094916 1.778141 0.000000 6.658312 4.667686 4.356485 1.019221 3.051769 5.417404 2.127847 6.604941 4.918014 5.694610 7.811965 2.076658 7.052236 7.996827 3.374571 2.588547 4.537632 3.990790 4.800697 2.970745 3.443814 2.962535 2.334080 0.000000 4.860500 5.565943 2.841974 4.167590 2.815440 2.191118 3.428331 3.456627 4.208343 1.094020 3.956978 4.091559 2.177585 3.452029 3.255779 5.358889 4.053084 5.866797 5.329333 3.791571 2.155347 3.031249 4.337796 5.096122 0.000000 3.120377 6.149610 4.546496 8.027495 5.932880 3.460221 6.654973 2.179915 4.591252 3.957259 1.094220 8.583718 3.452119 2.186142 8.015924 9.977249 8.966958 10.743405 10.300853 6.590488 6.108406 6.244230 6.793570 8.734022 5.051191 0.000000 5.695949 7.422786 4.687913 6.551783 5.164857 3.420903 5.716755 3.895719 5.816463 2.167877 3.445705 6.361029 1.094908 2.177877 5.246607 7.584346 5.635980 7.845959 6.984871 6.128269 4.603026 5.066822 6.497030 7.516558 2.495191 4.352885 0.000000 5.066507 7.659887 5.322523 8.148923 6.349685 3.915030 6.995854 3.416550 5.969789 3.450548 2.174902 8.295051 2.180511 1.094601 7.362221 9.631633 7.970766 10.090776 9.347623 7.218796 6.122294 6.368084 7.477877 9.034025 4.349132 2.514124 2.505961 0.000000 6.319112 6.132700 3.953386 2.745258 3.166667 3.946144 2.701488 5.263805 5.225800 3.274207 5.932152 2.195993 4.249476 5.494460 1.095379 3.452096 2.168187 3.918791 3.443059 4.083892 2.699360 2.157517 3.728623 3.752671 2.394828 6.991024 4.315309 6.330165 0.000000 8.789347 6.912280 6.280937 2.664645 4.837419 7.133967 4.117284 8.467326 7.070181 7.025493 9.545572 2.186382 8.287785 9.455693 3.446534 1.097797 3.913770 2.174034 3.447543 4.783439 4.736146 4.662238 4.618287 2.368122 6.152442 10.554867 8.480304 10.418462 4.364624 0.000000 8.599201 8.503412 6.246710 4.642200 5.399628 6.034108 5.066551 7.319872 7.587715 4.982494 7.714582 3.448483 5.531818 6.911601 2.167551 3.912489 1.096550 3.431310 2.177041 6.178001 4.640289 4.603628 6.102180 5.499329 3.985527 8.781046 5.095549 7.505671 2.477751 5.010277 0.000000 10.551216 9.092211 7.931710 4.605075 6.528777 8.469620 5.949177 9.877053 8.964466 7.963358 10.740862 3.450793 9.006605 10.337567 3.919949 2.165140 3.431416 1.096173 2.181755 6.672983 6.062476 6.187253 6.689916 4.680832 6.925680 11.813146 8.894264 11.163888 5.014938 2.489604 4.343494 0.000000 10.496829 9.770334 7.941946 5.358815 6.769701 8.051906 6.331577 9.428699 9.198923 7.169495 9.997112 3.957126 7.893305 9.291686 3.452766 3.448080 2.184519 2.187492 1.094576 7.247295 6.046541 6.191119 7.288095 5.877315 6.097966 11.082720 7.502888 9.939706 4.344223 4.351620 2.516580 2.522098 0.000000 C15H14N2S2 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 0 0 0 0 0 0 0 0 0 272.3038999999998 AuxInfo=1/0/N:19,17,18,13,14,15,16,10,11,7,5,12,6,8,9,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:33SS1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s1s6;s1s2s3;s6;s8;s4;s10;s11s13;s12;s12;s15;s16;s17s18;s5;s5;s7;s7;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5019027 0.1749550 0.1320919 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= 11325 NPrTT= 56384 LenC2= 9737 LenP2D= 30714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.01D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1484.26043804622 -1483.79023597196 0.470202074256 -1484.40370902300 -0.613473051040 -1484.50093034522 -0.097221322212 -1484.53679782773 -0.035867482512 -1484.55016616374 -0.013368336015 -1484.55199442251 -0.001828258770 -1484.55215988714 -0.000165464621 -1484.55222902855 -0.000069141417 -1484.55223298407 -0.000003955513 -1484.55212165358 0.000111330482 -1484.55212122237 0.000000431210 -1484.55212196723 -0.000000744851 -1484.55212221000 -0.000000242776 -1484.55212229525 -0.000000085248 -1484.55212229939 -0.000000004137 -1484.55212229947 -0.000000000085 -1484.55212229946 0.000000000014 -1484.55212229953 -0.000000000073 -1484.55212230 19 1.478909304982e+03 -6.564821096986e+03 2.064053666756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500027. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 9.38D+02 1.79D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.95D+02 2.31D+00. 99 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.85D+00 1.54D-01. 99 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.57D-03 3.86D-03. 79 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 3.50D-07 3.86D-05. 13 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.82D-11 4.85D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 3.01D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.807 3.382 285.007 -23.662 2.731 90.838 470.288 7.882 672.538 -65.418 8.805 145.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2485.500S 2017-11-28T03:58:05.000+01:00 -88.13089 -88.05078 -14.08488 -14.02045 -10.00994 -9.97887 -9.96120 -9.95487 -9.95195 -9.94931 -9.93456 -9.93424 -9.92919 -9.92716 -9.90577 -9.90503 -9.90227 -9.90167 -9.89500 -7.73219 -7.65267 -5.75452 -5.75004 -5.74261 -5.67632 -5.66882 -5.66361 -0.93660 -0.86421 -0.80639 -0.77096 -0.76322 -0.72391 -0.70750 -0.68939 -0.67384 -0.65845 -0.65065 -0.60603 -0.57968 -0.56498 -0.55539 -0.53455 -0.52655 -0.49049 -0.48647 -0.46490 -0.45621 -0.43482 -0.43004 -0.42552 -0.41781 -0.41019 -0.40319 -0.38422 -0.38157 -0.37476 -0.37220 -0.35878 -0.34542 -0.33839 -0.33612 -0.33413 -0.32362 -0.32023 -0.31517 -0.29996 -0.28768 -0.26465 -0.26101 -0.23058 -0.22449 -0.19651 -0.19452 -0.17242 -0.08022 -0.05818 -0.04006 -0.03693 -0.03161 -0.01950 0.01842 0.04718 0.05906 0.07658 0.07773 0.08627 0.09422 0.09907 0.10979 0.11160 0.11863 0.12577 0.12960 0.13361 0.13549 0.14286 0.14377 0.15966 0.16625 0.17316 0.18906 0.20365 0.20928 0.21117 0.21783 0.22727 0.23489 0.24000 0.24414 0.25366 0.26286 0.26939 0.27838 0.28278 0.29219 0.30386 0.30903 0.31484 0.31961 0.32603 0.32947 0.33307 0.34252 0.34416 0.35075 0.35513 0.36526 0.36571 0.37103 0.37244 0.37449 0.37987 0.38570 0.39122 0.39593 0.40446 0.40663 0.41371 0.41959 0.42634 0.43094 0.43527 0.43968 0.45605 0.46273 0.47277 0.48243 0.49132 0.49803 0.51040 0.51307 0.53612 0.57376 0.58105 0.58600 0.59157 0.59455 0.59685 0.60536 0.61199 0.62286 0.63290 0.63852 0.66420 0.67063 0.67756 0.70519 0.71263 0.71427 0.71718 0.77090 0.79085 0.81817 0.85470 0.88929 0.89182 0.89905 0.91029 0.92154 0.92883 0.95399 0.96563 0.97468 0.99571 0.99936 1.00493 1.02374 1.04852 1.06035 1.10000 1.10496 1.12008 1.12795 1.15635 1.16771 1.19500 1.22984 1.23576 1.27999 1.29945 1.30955 1.33893 1.44079 1.47002 1.50389 1.57757 5.07983 5.09735 5.13432 5.16477 5.19550 5.22146 7.38456 7.54348 22.26787 22.28959 22.41673 22.49975 22.52513 22.54884 22.55482 22.56326 22.60527 22.63078 22.64095 22.66040 22.67759 22.76021 22.77727 31.49302 31.53233 191.62519 191.82080 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 25 26 27 28 29 30 31 32 33 S S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.310116 0.053453 -0.094646 -0.398275 -0.417025 0.660745 -0.437255 -0.400163 -0.555099 -0.342500 -0.273337 0.470363 -0.226390 -0.243542 -0.362654 -0.429638 -0.222891 -0.192745 -0.276958 0.265212 0.252407 0.227356 0.271362 0.293737 0.246094 0.249333 0.234208 0.236839 0.216782 0.216802 0.218842 0.222371 0.227096 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S N N C C C C C C C C C C C C C C C 0.310116 0.053453 -0.094646 -0.104538 0.100594 0.660745 0.061464 -0.400163 -0.555099 -0.096407 -0.024004 0.470363 0.007819 -0.006703 -0.145872 -0.212836 -0.004049 0.029625 -0.049863 0.00000 4.07078654e-01 1.27776756e+00 1.15479130e-02 2.63806745e+02 3.38199704e+00 2.85006801e+02 -2.36616050e+01 2.73145929e+00 9.08381441e+01 -8.0503 -4.5812 0.0009 0.0011 0.0019 6.2934 18.1464 31.2992 37.6047 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 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|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 18.1235 31.2443 37.4983 61.1004 66.8923 93.7841 159.9611 183.2861 217.5842 244.7940 258.9659 302.0281 315.4101 349.5086 378.4671 397.5012 408.0126 414.4161 428.4835 461.9869 493.0256 506.6418 514.5025 551.3478 570.2953 610.8871 618.8915 633.0357 683.6047 691.4332 723.8216 753.9061 754.8439 762.7328 790.2058 812.6942 836.2238 849.6505 869.8164 920.0830 933.5017 954.5362 974.6914 976.9305 979.4673 1008.3750 1021.8177 1026.4790 1030.6149 1072.9576 1080.9313 1117.5213 1127.7553 1140.5596 1170.0228 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