Gaussian 09 GINC-KIMIK2100 CBGUSER 000009529 EM64L-G09RevD.01 16-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 243.22086099999984 0 1 AuxInfo=1/0/N:15,14,13,11,12,8,9,7,5,10,6,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.4,15.1/rA:32SS1P4OCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;s4s5;s6;s6;;s8s10;s9s10;s4;s10;s13;s5;s5;s7;s7;s8;s9;s11;s12;s1;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12952.inp" -scrdir="/scratch/" chk=000009529.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 000009529 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 32 32 31 16 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 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 1 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 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 (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 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 3 24 3 5 6 7 13 7 16 17 8 9 18 19 11 20 12 21 11 12 14 22 23 15 25 26 27 28 29 30 31 32 2.1405 1.3411 1.976 1.8316 1.7662 1.4208 1.4214 1.5159 1.0956 1.0973 1.3947 1.3949 1.0946 1.0942 1.395 1.0843 1.3949 1.0849 1.3949 1.3948 1.4916 1.0868 1.0867 1.5138 1.0958 1.0958 1.0953 1.0954 1.0944 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 5 7 3 3 3 7 7 16 3 3 8 4 4 4 5 5 18 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 4 4 4 15 15 25 10 10 10 27 27 28 13 13 13 30 30 31 1 3 3 3 3 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 24 2 5 6 5 6 6 13 7 16 17 16 17 17 8 9 9 5 18 19 18 19 19 11 20 20 12 21 21 12 14 14 10 22 22 10 23 23 15 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 97.7553 116.3364 101.191 103.4578 108.8877 117.023 108.6058 111.5539 112.3813 110.5652 108.8529 109.8834 109.6487 105.2556 119.9969 120.0005 120.0026 108.9808 109.129 109.4307 110.4863 110.7331 108.055 119.9998 121.4737 118.5196 119.9958 121.4713 118.5261 119.9992 119.9982 120.0026 119.9992 119.316 120.684 120.0034 119.3203 120.6754 109.0115 109.7728 109.7816 109.6474 109.6649 108.9513 111.1407 111.144 110.0647 106.986 108.6993 108.7056 110.9557 110.6195 110.6177 108.8249 108.8254 106.883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 1 1 1 2 2 2 6 6 6 1 1 2 2 5 5 13 13 13 7 7 7 3 3 3 16 16 16 17 17 17 3 3 9 9 3 3 8 8 6 6 20 20 6 6 21 21 12 12 14 14 11 11 14 14 11 11 11 12 12 12 4 4 4 25 25 25 26 26 26 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 5 6 7 16 17 7 16 17 7 16 17 8 9 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 192 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 32 32 32 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= 9316 NPrTT= 44319 LenC2= 8138 LenP2D= 24776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.40D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00168 0.00452 0.00567 0.00584 0.00877 0.01279 0.01401 0.01633 0.01942 0.02128 0.02156 0.02157 0.02158 0.02162 0.02166 0.02179 0.03803 0.05019 0.05458 0.05649 0.05763 0.05775 0.05807 0.05945 0.06526 0.07149 0.07318 0.07705 0.08392 0.09942 0.10997 0.11210 0.12133 0.12602 0.13464 0.13620 0.15583 0.15902 0.15997 0.16000 0.16000 0.16002 0.16004 0.16014 0.16025 0.16074 0.16194 0.17744 0.19369 0.21942 0.21988 0.22082 0.22425 0.22983 0.23801 0.24112 0.24916 0.24982 0.26057 0.26370 0.27237 0.30881 0.31371 0.33600 0.33985 0.34153 0.34197 0.34202 0.34204 0.34231 0.34247 0.34268 0.34293 0.34384 0.34497 0.34807 0.35054 0.35189 0.35307 0.35451 0.35834 0.42069 0.42175 0.42618 0.43154 0.46391 0.46490 0.46616 0.48859 RFO step: Lambda=-1.05518569D-08. 1 2 0.00099470 0.00000025 0.00000011 0.00000004 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 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 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 4.42484 2.62911 3.93695 3.54890 3.52215 2.77096 2.78570 2.89756 2.08632 2.08385 2.67579 2.67018 2.09959 2.10323 2.66627 2.07270 2.66554 2.07253 2.68350 2.68173 2.86735 2.07196 2.07186 2.88709 2.10317 2.10216 2.08586 2.08620 2.09265 2.08858 2.08533 2.08551 1.64810 1.96418 1.77326 1.83409 1.99379 1.99974 1.87858 1.95906 1.96072 1.89878 1.85672 1.93204 1.92452 1.88820 2.11871 2.07228 2.09219 1.84297 1.93602 1.92559 1.92233 1.94665 1.89066 2.09102 2.11253 2.07962 2.09105 2.07866 2.11344 2.06249 2.10891 2.11163 2.11383 2.08386 2.08550 2.11575 2.08306 2.08438 1.87492 1.91365 1.91101 1.93956 1.93991 1.88481 1.94717 1.94898 1.93270 1.88837 1.87135 1.87179 1.92705 1.92730 1.92911 1.89451 1.89499 1.88991 3.00404 -1.13921 0.81666 -3.08742 1.05039 -0.98008 -0.96796 -3.11334 1.13937 1.27374 -0.87163 -2.90211 -1.15278 1.98824 2.96543 -0.17674 0.72713 -2.41503 -3.06109 -0.97882 1.11634 3.12952 -1.04398 1.02094 -3.12499 1.06689 -1.03305 -0.99844 -3.08975 1.09350 1.09038 -1.00093 -3.10086 -3.13902 -0.00345 0.00315 3.13872 -3.14130 0.01017 -0.00027 -3.13198 -0.00878 3.13446 3.13872 -0.00123 0.00294 -3.13831 3.13446 -0.00680 0.01121 -3.13203 -3.11134 0.02861 -0.00829 3.13297 3.11423 -0.02770 -2.63186 -0.51618 1.56845 0.52932 2.64499 -1.55356 -3.13979 -1.04451 1.04635 1.05012 -3.13778 -1.04692 -1.04953 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-0.00027 -0.00017 -0.00022 -0.00026 -0.00017 -0.00010 -0.00014 0.00000 -0.00004 0.00012 0.00020 0.00003 0.00011 -0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00003 -0.00008 -0.00005 0.00008 0.00007 0.00010 0.00008 -0.00006 -0.00009 -0.00007 -0.00010 0.00006 0.00010 0.00008 0.00007 0.00011 0.00009 -0.00008 -0.00008 -0.00005 -0.00012 -0.00012 -0.00009 -0.00004 -0.00005 -0.00002 4.42497 2.62915 3.93677 3.54892 3.52210 2.77089 2.78562 2.89754 2.08632 2.08385 2.67582 2.67018 2.09960 2.10324 2.66625 2.07271 2.66552 2.07254 2.68351 2.68173 2.86734 2.07196 2.07187 2.88709 2.10318 2.10218 2.08586 2.08619 2.09266 2.08858 2.08533 2.08551 1.64807 1.96425 1.77311 1.83401 1.99381 1.99971 1.87874 1.95911 1.96079 1.89883 1.85662 1.93202 1.92447 1.88824 2.11871 2.07232 2.09216 1.84294 1.93608 1.92566 1.92231 1.94663 1.89061 2.09104 2.11250 2.07963 2.09107 2.07864 2.11343 2.06246 2.10892 2.11164 2.11383 2.08386 2.08549 2.11576 2.08305 2.08438 1.87493 1.91369 1.91104 1.93956 1.93990 1.88476 1.94718 1.94899 1.93268 1.88839 1.87134 1.87178 1.92704 1.92730 1.92909 1.89452 1.89499 1.88994 3.00376 -1.13953 0.81645 -3.08699 1.05077 -0.97973 -0.96754 -3.11297 1.13972 1.27428 -0.87115 -2.90165 -1.15326 1.98766 2.96495 -0.17731 0.72651 -2.41575 -3.06098 -0.97873 1.11645 3.12941 -1.04408 1.02082 -3.12532 1.06652 -1.03332 -0.99867 -3.09002 1.09333 1.09016 -1.00119 -3.10103 -3.13912 -0.00358 0.00315 3.13868 -3.14117 0.01037 -0.00024 -3.13188 -0.00884 3.13442 3.13870 -0.00124 0.00294 -3.13828 3.13438 -0.00684 0.01129 -3.13196 -3.11124 0.02869 -0.00834 3.13288 3.11416 -0.02780 -2.63180 -0.51608 1.56852 0.52939 2.64511 -1.55347 -3.13986 -1.04458 1.04630 1.05000 -3.13790 -1.04702 -1.04957 1.04570 3.13659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.003376 0.000995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.310375e-08 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 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 3 24 3 5 6 7 13 7 16 17 8 9 18 19 11 20 12 21 11 12 14 22 23 15 25 26 27 28 29 30 31 32 2.3415 1.3913 2.0833 1.878 1.8638 1.4663 1.4741 1.5333 1.104 1.1027 1.416 1.413 1.1111 1.113 1.4109 1.0968 1.4105 1.0967 1.42 1.4191 1.5173 1.0964 1.0964 1.5278 1.1129 1.1124 1.1038 1.104 1.1074 1.1052 1.1035 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 5 7 3 3 3 7 7 16 3 3 8 4 4 4 5 5 18 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 4 4 4 15 15 25 10 10 10 27 27 28 13 13 13 30 30 31 1 3 3 3 3 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 24 2 5 6 5 6 6 13 7 16 17 16 17 17 8 9 9 5 18 19 18 19 19 11 20 20 12 21 21 12 14 14 10 22 22 10 23 23 15 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 94.4289 112.5394 101.6005 105.0859 114.236 114.5764 107.6345 112.2458 112.3411 108.792 106.3823 110.698 110.2666 108.1859 121.3932 118.7328 119.8739 105.5944 110.9255 110.3281 110.1415 111.5349 108.327 119.8066 121.0389 119.1536 119.8084 119.0982 121.091 118.1717 120.8318 120.9873 121.1133 119.3964 119.4903 121.2233 119.3504 119.4263 107.425 109.6442 109.4929 111.1288 111.1484 107.9917 111.5644 111.6684 110.7356 108.1956 107.2204 107.2457 110.4121 110.426 110.5297 108.5477 108.575 108.2837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 1 1 1 2 2 2 6 6 6 1 1 2 2 5 5 13 13 13 7 7 7 3 3 3 16 16 16 17 17 17 3 3 9 9 3 3 8 8 6 6 20 20 6 6 21 21 12 12 14 14 11 11 14 14 11 11 11 12 12 12 4 4 4 25 25 25 26 26 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 5 6 7 16 17 7 16 17 7 16 17 8 9 8 9 8 9 5 18 19 15 25 26 4 18 19 4 18 19 4 18 19 11 20 11 20 12 21 12 21 10 22 10 22 10 23 10 23 8 22 8 22 9 23 9 23 27 28 29 27 28 29 30 31 32 30 31 32 30 31 172.1186 -65.2721 46.7913 -176.8961 60.1829 -56.1547 -55.46 -178.3811 65.2814 72.9802 -49.9409 -166.2784 -66.0497 113.9175 169.9064 -10.1263 41.6615 -138.3713 -175.3875 -56.0821 63.9616 179.3082 -59.8156 58.4958 -179.0487 61.1282 -59.1892 -57.2065 -177.0296 62.653 62.4742 -57.3489 -177.6663 -179.8528 -0.1975 0.1803 179.8357 -179.9831 0.5828 -0.0153 -179.4494 -0.503 179.5913 179.8352 -0.0706 0.1687 -179.812 179.5913 -0.3894 0.6422 -179.4521 -178.2665 1.6392 -0.4747 179.506 178.4322 -1.587 -150.7944 -29.5752 89.8654 30.3278 151.547 -89.0125 -179.8965 -59.8457 59.9517 60.1675 -179.7818 -59.9843 -60.1337 59.917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.22086099999984 AuxInfo=1/0/N:15,14,13,11,12,8,9,7,5,10,6,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.4,15.1/rA:32SS1P4OCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;s4s5;s6;s6;;s8s10;s9s10;s4;s10;s13;s5;s5;s7;s7;s8;s9;s11;s12;s1;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.498474 0.000000 2.140503 1.976020 0.000000 5.440761 4.817646 4.047547 0.000000 3.075434 3.098811 1.831598 2.391202 0.000000 3.075865 3.193049 1.766210 4.663659 2.922076 0.000000 4.489389 3.558930 2.786972 1.420826 1.515919 3.375341 0.000000 3.664188 4.434957 2.743684 4.522299 3.182793 1.394703 3.504070 0.000000 3.963186 3.470266 2.743914 5.799711 4.170588 1.394921 4.440869 2.415917 0.000000 5.466696 5.730537 4.555936 6.551817 5.425217 2.789726 5.460878 2.416049 2.415962 0.000000 4.862009 5.566997 4.043131 5.571297 4.536271 2.415924 4.636018 1.394969 2.789698 1.394855 0.000000 5.091103 4.833716 4.043228 6.650088 5.276420 2.416004 5.379088 2.789688 1.394898 1.394766 2.415872 0.000000 6.740883 5.663731 5.136993 1.421390 3.677925 5.512626 2.350099 5.322191 6.477583 7.028651 6.150749 7.173831 0.000000 6.869374 7.164673 6.047496 7.786961 6.854985 4.281287 6.786890 3.782037 3.781972 1.491561 2.500154 2.500132 8.121385 0.000000 7.800583 7.002066 6.418222 2.390332 4.776672 6.866537 3.676095 6.539067 7.911351 8.321580 7.335426 8.581205 1.513770 9.351694 0.000000 3.076055 4.060268 2.442313 2.620582 1.095601 3.151389 2.151298 2.977170 4.526110 5.376306 4.283747 5.474656 3.956662 6.740526 4.859677 0.000000 3.258510 3.215470 2.420248 2.633776 1.097266 3.861418 2.149564 4.235572 5.038204 6.474299 5.607465 6.235876 3.966456 7.920980 4.876143 1.742691 0.000000 4.892290 3.088263 2.987042 2.058220 2.158176 3.732741 1.094627 4.178316 4.551377 5.877721 5.269307 5.569684 2.593325 7.208174 3.983912 3.063040 2.498721 0.000000 4.766862 3.951459 2.988590 2.061655 2.160958 2.949834 1.094209 2.848198 3.931883 4.586849 3.779001 4.650547 2.590978 5.832969 3.984603 2.521682 3.064787 1.771423 0.000000 3.587829 4.764220 2.907542 3.951449 2.759627 2.167975 3.193207 1.084319 3.408127 3.388370 2.136841 3.873665 4.874051 4.635937 5.932315 2.229474 3.770778 4.079017 2.683358 0.000000 4.117303 3.009266 2.907982 6.260955 4.539659 2.168626 4.848732 3.408618 1.084892 3.388845 3.874250 2.137318 6.938541 4.636400 8.406160 5.075464 5.247138 4.739568 4.510473 4.321603 0.000000 5.552671 6.520955 4.891160 5.843799 5.092745 3.396128 5.130819 2.147479 3.876431 2.161922 1.086798 3.405310 6.353590 2.718752 7.383025 4.650525 6.156029 5.887513 4.241442 2.444840 4.961005 0.000000 5.907690 5.377180 4.891317 7.594560 6.236706 3.396211 6.293293 3.876354 2.147406 2.161696 3.405204 1.086730 8.043305 2.718577 9.481196 6.508851 7.153869 6.361867 5.576743 4.960352 2.445190 4.310955 0.000000 1.341061 4.451989 2.674867 5.236363 3.097482 3.092068 4.457861 3.130004 4.193266 5.106720 4.249286 5.083565 6.539979 6.425990 7.493164 2.637854 3.491803 5.126633 4.579469 2.791762 4.660828 4.726907 6.019737 0.000000 6.939385 5.937187 5.263948 2.067564 3.998252 5.277134 2.607098 4.924894 6.156216 6.384494 5.541723 6.659882 1.095762 7.352261 2.146538 4.175524 4.538091 2.962828 2.364247 4.562358 6.724784 5.663927 7.511762 6.630662 0.000000 7.030957 5.396042 5.264086 2.067676 4.000329 5.753355 2.607017 5.801661 6.568576 7.369378 6.652988 7.331296 1.095764 8.487422 2.146762 4.530553 4.179639 2.366489 2.954737 5.507749 6.877842 6.989227 8.110303 7.027243 1.783614 0.000000 7.516114 7.377895 6.523111 8.300435 7.428217 4.786762 7.243225 4.523666 4.025921 2.145460 3.362701 2.655693 8.524159 1.095342 9.810705 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5.754705 4.178844 6.000819 4.734893 2.445781 5.109885 1.410932 2.821114 1.420045 0.000000 5.463560 4.868462 4.151005 6.773838 5.351903 2.442892 5.519139 2.819466 1.410542 1.419111 2.435821 0.000000 7.020309 5.866974 5.279167 1.474129 3.741241 5.850387 2.441273 5.976217 6.658192 7.592514 6.873368 7.472743 0.000000 7.203747 7.320345 6.229140 8.159620 7.055537 4.365700 7.185517 3.856045 3.857155 1.517339 2.554895 2.556053 8.778866 0.000000 7.995735 7.234578 6.520007 2.419922 4.797610 7.128619 3.755943 7.075357 8.045177 8.796908 7.947122 8.819115 1.527783 9.926288 0.000000 3.359116 4.267537 2.466086 2.617855 1.104034 3.112599 2.183258 2.999574 4.461216 5.378647 4.301624 5.417782 4.034547 6.772114 4.883973 0.000000 3.279047 3.509221 2.431268 2.654833 1.102726 3.938036 2.176801 4.367750 5.095956 6.618146 5.749385 6.317435 4.010563 8.096569 4.886082 1.787409 0.000000 5.053419 3.191209 3.044875 2.132671 2.181459 4.027836 1.111054 4.720235 4.701012 6.348044 5.842190 5.827820 2.687133 7.741855 4.085885 3.102349 2.504810 0.000000 5.114267 3.969292 3.049551 2.126672 2.200603 3.174341 1.112980 3.459939 3.932363 4.980797 4.382283 4.763645 2.741133 6.282457 4.121757 2.568009 3.111637 1.803005 0.000000 3.631210 5.024320 3.023378 4.508394 3.034814 2.193079 3.812578 1.096828 3.449386 3.449922 2.168304 3.916149 5.680242 4.722306 6.606737 2.333442 3.925924 4.708250 3.486804 0.000000 4.518879 2.860161 2.921664 6.134402 4.479734 2.169480 4.692923 3.436604 1.096738 3.462957 3.917739 2.188651 6.874357 4.743243 8.327241 4.959794 5.228521 4.641843 4.262132 4.350435 0.000000 5.711537 6.747337 5.039090 6.394425 5.334910 3.436217 5.711719 2.170617 3.917521 2.179823 1.096434 3.432101 7.249273 2.759741 8.167044 4.710130 6.326102 6.558765 4.988433 2.483440 5.014099 0.000000 6.326047 5.361947 4.998318 7.648699 6.289842 3.432791 6.355079 3.915828 2.169725 2.178246 3.431777 1.096382 8.239740 2.760888 9.632089 6.444280 7.228145 6.536744 5.577640 5.012525 2.514349 4.341902 0.000000 1.391264 4.632596 2.814511 5.531610 3.341128 3.217635 4.788876 3.146219 4.406366 5.266473 4.302540 5.287659 6.952127 6.593979 7.817955 2.960416 3.570667 5.389773 5.021147 2.692461 4.898630 4.735253 6.266035 0.000000 7.351248 6.080635 5.446552 2.124805 4.106140 5.667988 2.699346 5.711668 6.344007 7.040218 6.417405 6.985471 1.112948 8.113140 2.190572 4.312628 4.624364 3.033323 2.524562 5.538532 6.630500 6.762853 7.702009 7.187535 0.000000 7.237186 5.579147 5.397313 2.122478 4.044888 6.150595 2.686329 6.510816 6.825535 8.044345 7.457859 7.734540 1.112413 9.273310 2.190413 4.592028 4.179568 2.451144 3.107851 6.326764 6.864909 7.956340 8.414944 7.375131 1.800260 0.000000 7.899274 7.542520 6.716338 8.594691 7.600268 4.887301 7.567868 4.613917 4.114820 2.179867 3.428220 2.723937 9.077420 1.103791 10.286843 7.439543 8.652638 8.009449 6.609050 5.556253 4.830498 3.752411 2.520576 7.423728 8.343089 9.486351 0.000000 7.700815 7.988066 6.729025 8.167068 7.295425 4.888560 7.358177 4.112921 4.616989 2.181299 2.720394 3.432139 8.729474 1.103968 9.758031 6.885155 8.358136 8.021439 6.417835 4.802755 5.575635 2.513889 3.757852 6.937492 8.008914 9.328825 1.788326 0.000000 7.344248 7.794326 6.685008 8.962281 7.655667 4.855692 7.959338 4.345141 4.342864 2.172198 3.083567 3.078803 9.685023 1.107385 10.824286 7.336914 8.646589 8.518496 7.130120 5.169001 5.186789 3.197428 3.188202 6.714875 9.078632 10.180874 1.779996 1.780428 0.000000 9.017117 7.978016 7.421494 3.392559 5.777845 7.959130 4.598065 7.932956 8.768064 9.478866 8.716712 9.481323 2.175657 10.537201 1.105229 5.916369 5.894075 4.789689 4.845310 7.537183 9.011969 8.931690 10.227208 8.865448 2.537199 2.536999 10.814614 10.339259 11.486667 0.000000 7.916322 7.298395 6.649127 2.670073 4.869223 7.508347 4.043312 7.524620 8.498649 9.426764 8.523736 9.391974 2.174541 10.636757 1.103511 5.009227 4.706547 4.275400 4.655568 6.981185 8.720437 8.772785 10.232587 7.828780 3.106319 2.534948 11.043408 10.519598 11.483970 1.793093 0.000000 8.020491 7.687269 6.689774 2.672546 4.920514 7.121957 4.052931 6.850214 8.120715 8.592577 7.636922 8.790641 2.175924 9.649820 1.103603 4.756412 5.103569 4.632767 4.291916 6.280953 8.539642 7.714718 9.659989 7.653713 2.536974 3.107022 10.086044 9.377741 10.526618 1.793475 1.788800 0.000000 0.4220863 0.2425587 0.1894687 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= 198 199 200 201 201 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 44319 LenC2= 8023 LenP2D= 24211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.29D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 196 196 196 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1640.65133219036 -1640.70866509305 -0.057332902685 -1640.92427139368 -0.215606300635 -1640.93853853005 -0.014267136364 -1640.99872203774 -0.060183507699 -1641.00134151683 -0.002619479085 -1641.00157820900 -0.000236692170 -1641.00163655942 -0.000058350420 -1641.00163818943 -0.000001630009 -1641.00163871775 -0.000000528324 -1641.00142990213 0.000208815620 -1641.00143128484 -0.000001382703 -1641.00143122151 0.000000063326 -1641.00143131452 -0.000000093011 -1641.00143131827 -0.000000003751 -1641.00143131861 -0.000000000337 -1641.00143131868 -0.000000000077 -1641.00143131872 -0.000000000036 -1641.00143131867 0.000000000046 -1641.00143132 19 1.636585903074e+03 -6.570973815329e+03 1.945273400781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.84764261e-01 2.36599793e+00 -5.96564443e-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 16 16 15 8 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 1 1 1 -0.011441615 -0.051460741 -0.019277090 0.001693936 -0.028133731 0.042863952 0.027229245 0.011606010 -0.004086053 0.011264828 -0.011460266 -0.027948727 0.012388155 0.010773174 -0.011377123 -0.011035716 0.013549014 0.003818456 -0.008783994 -0.005917795 0.006183291 0.000421444 0.006722483 -0.009358547 -0.007950940 -0.004667715 0.007980465 -0.010045437 0.012381901 0.002006315 0.007306134 0.000417279 -0.007431848 0.000213617 -0.007308826 0.004936875 0.012528750 0.012937328 0.005172656 -0.002778256 0.007729258 0.002740765 0.003194729 -0.001814776 -0.005391426 -0.001908029 0.003824469 -0.005832863 -0.000517998 -0.006278421 0.003108527 -0.001843226 -0.005827940 0.011048452 -0.010027794 0.008645497 0.002373211 0.006965852 0.000093784 -0.004726443 0.004663831 -0.006594047 0.004547061 -0.000782631 0.005435757 -0.003030017 -0.004868614 0.001210025 0.003586898 -0.000822010 0.017303091 -0.014053889 -0.008334815 0.008744520 0.003685871 0.000081345 -0.002076604 0.012056801 -0.004658439 0.000054240 0.004160090 -0.000027605 0.005059624 -0.003873114 -0.007545066 0.000888168 -0.003810497 0.002614498 0.005150185 0.003947028 0.004323581 -0.004327037 0.001126068 -0.001517762 0.003342092 -0.005145145 0.051460741 0.010964647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1641.03171197711 -1641.03175292629 -0.000040949172 -1641.03175200127 0.000000925013 -1641.03175360706 -0.000001605790 -1641.03162908370 0.000124523365 -1641.03162950050 -0.000000416805 -1641.03162924281 0.000000257696 -1641.03162969342 -0.000000450607 -1641.03162972418 -0.000000030761 -1641.03162972489 -0.000000000717 -1641.03162972502 -0.000000000126 -1641.03162972502 -0.000000000003 -1641.03162972501 0.000000000008 -1641.03162973 13 1.635135975474e+03 -6.473327723739e+03 1.897455903377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 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 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 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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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 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 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|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 0.74111 1.22726 0.97846 1.00905 1.08123 0.89945 1.81003 1.79353 1.79031 0.21000 0.21230 0.21265 0.83731 0.62745 0.58668 1.00751 0.61222 0.47885 0.74112 1.22725 0.97865 1.00945 1.07424 0.92890 1.80623 1.79977 1.78719 0.21087 0.21181 0.21379 0.78219 0.70015 0.54110 0.95472 0.79750 0.45044 0.74230 1.22720 0.95600 1.02540 0.94461 0.86119 1.83126 1.82993 1.82929 0.16526 0.16505 0.16518 0.57788 0.56386 0.54764 0.43209 0.41023 0.60864 1.13242 0.85936 0.94582 0.91904 1.07114 1.19955 1.13274 0.26749 0.35894 0.38627 1.17427 0.81415 0.71338 0.76272 0.86281 0.91382 0.90366 0.16150 0.16590 0.16414 1.17439 0.81404 0.73584 0.58729 0.85889 0.84048 0.89891 0.06990 -0.01258 -0.02270 1.17441 0.81421 0.74339 0.60531 0.79150 0.89524 0.89571 0.05261 0.10515 0.11396 1.17439 0.81403 0.75431 0.53283 0.87377 0.84699 0.88807 0.14156 0.07678 0.16473 1.17442 0.81401 0.75774 0.54443 0.84378 0.86099 0.89652 0.04651 0.18165 0.17502 1.17446 0.81404 0.76209 0.39211 0.84868 0.83649 0.87439 -0.01291 -0.00907 -0.12932 1.17440 0.81404 0.75217 0.55385 0.85856 0.86246 0.88932 0.10597 0.21739 0.16385 1.17440 0.81405 0.75345 0.54909 0.86971 0.84672 0.89318 0.18588 0.12180 0.16218 1.17444 0.81425 0.74769 0.59062 0.86840 0.86098 0.84441 0.07699 0.11923 0.11293 1.17419 0.81433 0.72364 0.73170 0.89669 0.90141 0.93625 0.18185 0.19364 0.24699 1.17423 0.81435 0.72706 0.67899 0.88484 0.92192 0.90951 0.15889 0.21633 0.18937 0.50554 0.24092 0.50149 0.19290 0.50991 0.26825 0.51286 0.28338 0.51635 0.25060 0.50719 0.20776 0.51522 0.24564 0.51470 0.24501 0.48944 0.41822 0.51519 0.29685 0.51486 0.29034 0.50929 0.26032 0.50954 0.26251 0.50548 0.25146 0.50804 0.28733 0.50864 0.26060 0.50890 0.26433 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 S S P O 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 H H H -0.115402 -0.215356 0.117001 -0.272766 -0.636371 0.055544 -0.191490 -0.267457 -0.295083 0.449048 -0.391991 -0.370459 -0.209937 -0.800695 -0.675490 0.253531 0.305609 0.221837 0.203758 0.233049 0.285046 0.239139 0.240294 0.092334 0.187966 0.194794 0.230386 0.227943 0.243060 0.204626 0.230762 0.226769 0.00000 -6.05760827e-01 2.43002988e+00 -4.20359179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5397 6.1765 -1.0684 6.4546 -100.9258 -128.5664 -111.5172 -2.7945 2.6584 2.7393 12.7440 -14.8966 2.1526 -2.7945 2.6584 2.7393 -43.1005 234.9245 -4.2364 -9.8651 97.4419 37.2479 -18.8196 65.5413 -1.9433 12.6034 -4595.0160 -2852.4716 -916.8707 -7.8084 -30.9124 9.0576 -65.4510 -76.8927 -34.8994 -1193.4081 -954.9598 -628.5527 2.7450 -15.0715 10.5661 0 -1641.0316297 3.381E-9 1.24E-5 9.4748529,-11.0752326,1.6003797,-2.0776315,1.9764278,2.0366125 C01 [X(C11H17O1P1S2)] -0.6057608 2.4300299 -0.4203592 @ 0.000003794 -0.000004844 -0.000006890 -0.000001326 0.000016370 -0.000044069 0.000008451 -0.000012445 0.000038184 -0.000003502 0.000008921 0.000017488 0.000007366 0.000006020 -0.000017807 0.000005177 -0.000016723 0.000022393 0.000031940 0.000008395 -0.000029829 -0.000016337 0.000013052 -0.000004981 -0.000007211 -0.000001390 -0.000002883 -0.000014833 0.000001345 0.000019438 0.000011822 -0.000007346 0.000005254 0.000008160 -0.000010026 0.000003125 -0.000013360 -0.000017566 -0.000039951 0.000006096 -0.000002783 0.000019497 0.000002976 0.000002368 -0.000014159 -0.000005827 0.000012766 -0.000001093 -0.000001431 0.000000999 -0.000006817 -0.000002066 -0.000004702 -0.000003608 -0.000005387 -0.000002340 0.000001177 -0.000001746 0.000003281 0.000003164 0.000010310 -0.000007268 0.000002718 -0.000006173 0.000005060 0.000011753 0.000005408 -0.000007785 0.000013397 -0.000006763 0.000012543 -0.000014344 0.000000720 0.000004435 0.000002269 0.000005249 0.000000174 -0.000002272 -0.000000833 -0.000008309 0.000018198 -0.000005571 -0.000004342 0.000016917 -0.000005336 -0.000006587 0.000017415 -0.000001312 0.000004851 -0.000007623 -0.000001986 0.000006384 -0.000010580 -0.000006471 0.000007492 -0.000005484 243.22086099999984 AuxInfo=1/0/N:15,14,13,11,12,8,9,7,5,10,6,4,3,2;1/E:(4,5)(6,7);/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1;1.1/rA:32S1S1POCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s6;s6;;s8s10;s9s10;s4;s10;s13;s5;s5;s7;s7;s8;s9;s11;s12;s1;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000009529 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H17OPS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.22086099999984 0 1 AuxInfo=1/0/N:15,14,13,11,12,8,9,7,5,10,6,4,3,2;1/E:(4,5)(6,7);/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1;1.1/rA:32S1S1POCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s6;s6;;s8s10;s9s10;s4;s10;s13;s5;s5;s7;s7;s8;s9;s11;s12;s1;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14395.inp" -scrdir="/scratch/" chk=000009529-Freq.chk nprocshared=12 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 000009529 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 32 32 31 16 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 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 1 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 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 (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| 0.000112 0.000034 0.073989 0.030651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.530507e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.7042074765 208 464 208 69 69 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 32 32 32 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 0 243.22086099999984 AuxInfo=1/0/N:15,14,13,11,12,8,9,7,5,10,6,4,3,2;1/E:(4,5)(6,7);/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1;1.1/rA:32S1S1POCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s6;s6;;s8s10;s9s10;s4;s10;s13;s5;s5;s7;s7;s8;s9;s11;s12;s1;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.682779 0.000000 2.341522 2.083343 0.000000 5.637330 5.032260 4.110327 0.000000 3.283003 3.328565 1.877999 2.389567 0.000000 3.350874 3.323278 1.863843 4.839067 3.020194 0.000000 4.729022 3.682571 2.840270 1.466327 1.533325 3.584034 0.000000 3.829262 4.646070 2.868517 4.932300 3.388666 1.415970 3.979011 0.000000 4.342377 3.482554 2.828878 5.851254 4.211670 1.412996 4.493740 2.448400 0.000000 5.790763 5.870822 4.712144 6.863628 5.592773 2.848604 5.806563 2.465338 2.465520 0.000000 5.069648 5.754705 4.178845 6.000819 4.734893 2.445780 5.109885 1.410932 2.821114 1.420045 0.000000 5.463560 4.868462 4.151005 6.773838 5.351903 2.442891 5.519139 2.819466 1.410542 1.419112 2.435821 0.000000 7.020309 5.866973 5.279167 1.474128 3.741241 5.850388 2.441273 5.976217 6.658192 7.592514 6.873368 7.472744 0.000000 7.203747 7.320345 6.229140 8.159620 7.055537 4.365699 7.185517 3.856045 3.857155 1.517338 2.554894 2.556053 8.778866 0.000000 7.995736 7.234579 6.520007 2.419923 4.797610 7.128620 3.755943 7.075357 8.045177 8.796909 7.947122 8.819116 1.527784 9.926288 0.000000 3.359116 4.267537 2.466086 2.617855 1.104034 3.112599 2.183259 2.999573 4.461216 5.378647 4.301624 5.417782 4.034547 6.772114 4.883973 0.000000 3.279047 3.509221 2.431268 2.654833 1.102725 3.938036 2.176801 4.367750 5.095955 6.618145 5.749385 6.317435 4.010563 8.096569 4.886083 1.787408 0.000000 5.053419 3.191209 3.044876 2.132671 2.181460 4.027837 1.111054 4.720236 4.701012 6.348044 5.842191 5.827820 2.687133 7.741855 4.085885 3.102350 2.504810 0.000000 5.114267 3.969291 3.049551 2.126672 2.200604 3.174341 1.112981 3.459938 3.932363 4.980797 4.382282 4.763645 2.741133 6.282456 4.121757 2.568009 3.111636 1.803006 0.000000 3.631210 5.024321 3.023378 4.508394 3.034814 2.193079 3.812578 1.096828 3.449386 3.449923 2.168305 3.916149 5.680242 4.722307 6.606737 2.333442 3.925923 4.708250 3.486803 0.000000 4.518878 2.860162 2.921664 6.134402 4.479734 2.169480 4.692923 3.436604 1.096737 3.462957 3.917738 2.188651 6.874357 4.743242 8.327241 4.959794 5.228521 4.641844 4.262132 4.350436 0.000000 5.711537 6.747337 5.039090 6.394425 5.334911 3.436216 5.711719 2.170617 3.917521 2.179823 1.096434 3.432101 7.249274 2.759741 8.167044 4.710130 6.326102 6.558766 4.988432 2.483440 5.014099 0.000000 6.326046 5.361946 4.998318 7.648699 6.289842 3.432791 6.355078 3.915828 2.169725 2.178247 3.431777 1.096382 8.239740 2.760887 9.632088 6.444280 7.228145 6.536744 5.577639 5.012526 2.514348 4.341901 0.000000 1.391265 4.632597 2.814511 5.531611 3.341128 3.217635 4.788877 3.146219 4.406365 5.266473 4.302541 5.287658 6.952127 6.593979 7.817956 2.960416 3.570667 5.389774 5.021147 2.692460 4.898630 4.735252 6.266035 0.000000 7.351248 6.080635 5.446551 2.124805 4.106141 5.667988 2.699345 5.711667 6.344006 7.040219 6.417405 6.985472 1.112948 8.113140 2.190573 4.312628 4.624364 3.033323 2.524562 5.538532 6.630500 6.762853 7.702009 7.187535 0.000000 7.237186 5.579146 5.397312 2.122478 4.044888 6.150595 2.686329 6.510815 6.825534 8.044345 7.457859 7.734540 1.112413 9.273309 2.190414 4.592027 4.179568 2.451144 3.107851 6.326764 6.864909 7.956340 8.414943 7.375131 1.800260 0.000000 7.899275 7.542520 6.716338 8.594691 7.600269 4.887301 7.567869 4.613918 4.114821 2.179868 3.428220 2.723938 9.077420 1.103791 10.286843 7.439543 8.652638 8.009449 6.609050 5.556254 4.830498 3.752411 2.520577 7.423729 8.343089 9.486351 0.000000 7.700815 7.988066 6.729025 8.167068 7.295425 4.888560 7.358177 4.112921 4.616989 2.181298 2.720393 3.432139 8.729474 1.103968 9.758031 6.885155 8.358136 8.021439 6.417834 4.802756 5.575635 2.513889 3.757853 6.937491 8.008914 9.328825 1.788326 0.000000 7.344248 7.794325 6.685008 8.962281 7.655667 4.855691 7.959337 4.345141 4.342864 2.172197 3.083566 3.078803 9.685023 1.107385 10.824286 7.336913 8.646589 8.518495 7.130119 5.169001 5.186788 3.197428 3.188202 6.714874 9.078632 10.180873 1.779996 1.780428 0.000000 9.017117 7.978015 7.421493 3.392558 5.777845 7.959130 4.598065 7.932955 8.768063 9.478866 8.716712 9.481324 2.175657 10.537201 1.105228 5.916369 5.894074 4.789689 4.845310 7.537183 9.011969 8.931690 10.227207 8.865448 2.537199 2.536999 10.814614 10.339259 11.486666 0.000000 7.916321 7.298395 6.649127 2.670073 4.869223 7.508347 4.043312 7.524619 8.498649 9.426764 8.523736 9.391974 2.174541 10.636756 1.103511 5.009227 4.706547 4.275400 4.655568 6.981184 8.720438 8.772785 10.232587 7.828780 3.106319 2.534948 11.043408 10.519598 11.483970 1.793093 0.000000 8.020491 7.687269 6.689774 2.672546 4.920514 7.121957 4.052931 6.850214 8.120715 8.592578 7.636922 8.790642 2.175924 9.649821 1.103602 4.756412 5.103569 4.632768 4.291916 6.280953 8.539642 7.714719 9.659989 7.653714 2.536974 3.107022 10.086045 9.377742 10.526618 1.793474 1.788799 0.000000 C11H17OPS2 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 0 243.22086099999984 AuxInfo=1/0/N:15,14,13,11,12,8,9,7,5,10,6,4,3,2;1/E:(4,5)(6,7);/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1;1.1/rA:32S1S1POCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s6;s6;;s8s10;s9s10;s4;s10;s13;s5;s5;s7;s7;s8;s9;s11;s12;s1;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4220863 0.2425587 0.1894687 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= 9316 NPrTT= 44319 LenC2= 8023 LenP2D= 24211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.29D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 196 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1640.69309763218 -1640.29104964470 0.402047987483 -1640.79749555132 -0.506445906626 -1640.99249342339 -0.194997872061 -1641.01617716758 -0.023683744193 -1641.02978990463 -0.013612737050 -1641.03163180672 -0.001841902089 -1641.03186555889 -0.000233752176 -1641.03187414982 -0.000008590925 -1641.03187601227 -0.000001862456 -1641.03167802870 0.000197983570 -1641.03167851618 -0.000000487476 -1641.03167810214 0.000000414040 -1641.03167865941 -0.000000557275 -1641.03167867226 -0.000000012847 -1641.03167867283 -0.000000000565 -1641.03167867291 -0.000000000082 -1641.03167867290 0.000000000009 -1641.03167867 18 1.635135958990e+03 -6.473327810107e+03 1.897455964967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240954770. IVT= 152494 IEndB= 152494 NGot= 2818572288 MDV= 2582182079 LenX= 2582182079 LenY= 2582138374 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811824. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.69D-15 1.01D-09 XBig12= 5.42D+02 1.29D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.69D-15 1.01D-09 XBig12= 1.74D+02 2.19D+00. 96 vectors produced by pass 2 Test12= 9.69D-15 1.01D-09 XBig12= 5.88D-01 1.02D-01. 96 vectors produced by pass 3 Test12= 9.69D-15 1.01D-09 XBig12= 6.02D-04 2.83D-03. 61 vectors produced by pass 4 Test12= 9.69D-15 1.01D-09 XBig12= 3.91D-08 1.66D-05. 4 vectors produced by pass 5 Test12= 9.69D-15 1.01D-09 XBig12= 1.54D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 9.69D-15 1.01D-09 XBig12= 8.61D-16 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 452 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.563 -27.321 186.338 -0.414 8.745 181.730 291.818 -59.107 327.647 -9.318 37.957 451.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1484.100S 2017-04-16T19:14:54.000+02:00 -88.08948 -88.04716 -76.44358 -18.76535 -9.95492 -9.94619 -9.94262 -9.93920 -9.93565 -9.92919 -9.92663 -9.92621 -9.92302 -9.90809 -9.88854 -7.69055 -7.64752 -6.41828 -5.71341 -5.71005 -5.69911 -5.67410 -5.66093 -5.65907 -4.63538 -4.63380 -4.63275 -0.93428 -0.80357 -0.74923 -0.71824 -0.69736 -0.69300 -0.66504 -0.64804 -0.63131 -0.58078 -0.56755 -0.55201 -0.54813 -0.51184 -0.46229 -0.44471 -0.44172 -0.43549 -0.42070 -0.40975 -0.39491 -0.39311 -0.39017 -0.38200 -0.37343 -0.35860 -0.34465 -0.34294 -0.34031 -0.33323 -0.32521 -0.31927 -0.31248 -0.30764 -0.30262 -0.27285 -0.24786 -0.24071 -0.21822 -0.20975 -0.19927 -0.19418 -0.09857 -0.06054 -0.05669 -0.01886 -0.00114 0.02705 0.03060 0.06333 0.06895 0.08466 0.09270 0.09611 0.09847 0.10705 0.11706 0.12605 0.13682 0.13929 0.14061 0.14570 0.15408 0.16525 0.16643 0.16955 0.17601 0.18190 0.18446 0.19201 0.20654 0.20831 0.22120 0.23325 0.23888 0.24944 0.25410 0.26184 0.27676 0.28290 0.28914 0.29116 0.30271 0.31129 0.32031 0.32908 0.33558 0.33883 0.34250 0.35492 0.36734 0.37040 0.38199 0.38832 0.39578 0.40452 0.40529 0.42136 0.42297 0.43804 0.45501 0.46315 0.46842 0.47078 0.48631 0.49245 0.51227 0.52606 0.55446 0.58644 0.59356 0.60719 0.61159 0.61680 0.63096 0.63397 0.66230 0.68873 0.72105 0.73955 0.76924 0.78297 0.80853 0.83877 0.85592 0.86703 0.87387 0.87947 0.89340 0.91579 0.92468 0.95480 0.96688 0.96888 0.98229 0.99968 1.00927 1.02403 1.04328 1.07121 1.07340 1.07957 1.09049 1.11499 1.15939 1.17999 1.19804 1.20082 1.22897 1.25746 1.31479 1.33764 1.45385 1.73257 4.66687 4.74266 4.77344 5.10587 5.11778 5.14439 5.16586 5.17070 5.24007 6.40465 7.27216 7.30396 22.29285 22.47778 22.52520 22.53130 22.55116 22.59791 22.60355 22.63271 22.63833 22.68265 22.76527 41.52442 166.80518 191.48421 191.49680 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 S S P O 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 H H H -0.115436 -0.215200 0.116667 -0.272721 -0.636318 0.055647 -0.191512 -0.267461 -0.295071 0.449049 -0.392009 -0.370414 -0.210007 -0.800712 -0.675476 0.253527 0.305610 0.221857 0.203787 0.233050 0.285033 0.239139 0.240295 0.092334 0.187985 0.194808 0.230389 0.227944 0.243061 0.204629 0.230759 0.226768 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 S S P O C C C C C C C C C C C -0.023102 -0.215200 0.116667 -0.272721 -0.077182 0.055647 0.234132 -0.034411 -0.010038 0.449049 -0.152870 -0.130119 0.172787 -0.099318 -0.013320 0.00000 5.96455163e-01 -2.41144959e+00 -5.26531551e-01 1.96563180e+02 -2.73208349e+01 1.86338333e+02 -4.13610516e-01 8.74536707e+00 1.81729678e+02 -35.5297 -15.8634 -0.0028 0.0008 0.0019 4.1187 9.2887 20.1729 28.8400 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 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 -35.4382 19.0170 27.7398 42.8434 58.5635 65.8375 82.5385 101.2146 121.0262 125.4938 133.2016 142.7622 153.7184 205.2583 222.5748 236.2041 268.0329 298.8029 331.0706 358.1904 391.4022 400.3048 404.9725 465.6172 517.1559 541.0331 609.2567 630.0691 687.2619 721.6622 739.6235 785.9486 793.9007 817.1615 823.4416 847.4473 861.4530 957.0349 986.6566 990.8277 993.4745 1002.0938 1012.3100 1047.5174 1059.5589 1066.3039 1082.0332 1121.6639 1125.6584 1134.3380 1172.7115 1197.0524 1222.1552 1241.6246 1251.7244 1268.8562 1302.0453 1340.4178 1363.1727 1389.9237 1398.0389 1398.4475 1405.9780 1428.0891 1459.5034 1468.4161 1473.3732 1475.6114 1484.5500 1485.6929 1494.7377 1574.6744 1606.8893 2409.5620 2923.2685 2933.5726 2974.0185 2979.2796 2990.4389 2995.0858 3035.0249 3061.1845 3090.7110 3093.0554 3102.1686 3109.9383 3118.3250 3123.4133 3140.3416 3145.2486 1.0115 4.3745 3.6876 1.8371 4.4697 4.5693 4.1900 1.8863 2.1228 3.4626 3.8980 4.3326 4.1950 3.3948 5.6324 1.1654 4.4433 4.9533 4.3282 2.9836 5.3443 2.8636 6.3872 3.6361 3.0722 7.7425 4.3174 6.7763 1.2593 3.1367 3.8013 1.7302 2.3807 1.0924 1.3742 2.8073 1.2550 1.3326 1.4169 1.3584 3.6295 2.2590 1.8196 1.5891 3.2842 5.1902 3.3039 2.2357 1.3374 1.3703 1.2390 1.1173 2.9389 1.2850 1.1456 1.1221 1.2843 1.2256 4.2200 1.2314 2.9828 1.2988 1.3900 1.0982 1.0408 1.0922 1.0566 1.0699 1.0843 2.2451 1.0782 5.9670 6.1030 1.0383 1.0557 1.0566 1.1066 1.0389 1.1047 1.0358 1.0585 1.0947 1.1000 1.0991 1.1010 1.1033 1.0869 1.0882 1.0960 1.0974 0.0007 0.0009 0.0017 0.0020 0.0090 0.0117 0.0168 0.0114 0.0183 0.0321 0.0407 0.0520 0.0584 0.0843 0.1644 0.0383 0.1881 0.2606 0.2795 0.2255 0.4824 0.2704 0.6172 0.4645 0.4841 1.3353 0.9442 1.5850 0.3504 0.9625 1.2252 0.6297 0.8841 0.4298 0.5490 1.1879 0.5487 0.7191 0.8127 0.7857 2.1106 1.3365 1.0986 1.0274 2.1724 3.4770 2.2791 1.6573 0.9985 1.0389 1.0040 0.9433 2.5864 1.1672 1.0576 1.0644 1.2828 1.2975 4.6202 1.4016 3.4349 1.4965 1.6189 1.3196 1.3063 1.3875 1.3514 1.3725 1.4079 2.9197 1.4194 8.7174 9.2847 3.5518 5.3152 5.3572 5.7666 5.4332 5.8204 5.4745 5.7448 6.0440 6.1911 6.1952 6.2429 6.2868 6.2273 6.2546 6.3681 6.3961 0.6431 0.5623 0.0755 2.1850 2.0708 1.9386 1.0910 13.0164 5.1831 3.0278 5.3931 15.4762 2.3767 0.2941 0.8922 0.7302 1.3051 2.7339 6.4176 3.9157 20.4735 0.4291 26.3730 5.1988 66.3765 58.2603 15.5376 0.1387 3.9856 5.8711 7.7556 9.8830 11.9302 8.5193 30.8878 13.4172 5.8043 0.4740 0.1285 0.5637 28.2062 13.3621 5.2328 23.7209 8.6129 184.7299 38.6601 33.1834 7.6933 7.9825 0.5101 8.6261 1.6431 5.8403 0.1805 0.4860 6.2450 33.1939 3.9082 18.6578 10.6508 12.7715 4.5073 13.5285 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