Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7071,-1.6755,-.2458;1.2058,-.7257,-1.1402;-.532,-2.1528,-.6957;1.6014,-2.7339,-.1403;.53,-1.059,1.1016;.9864,-.1152,1.2818;-.4169,-1.0559,1.5188;-1.2616,1.2035,-2.0437;-3.1101,-.369,-2.3148;-1.7345,-.9749,2.1803;-2.2382,-1.7573,1.93;1.5246,1.1518,1.5442;.8414,1.7661,1.1844;-2.1975,-.2104,1.7396;2.3078,1.239,.9513;-.5573,1.8798,-2.0966;.2513,1.3679,-2.2013;-2.4861,-.0679,-1.6459;-1.9565,-.8427,-1.4191;-.515,2.5749,.4987;-.4956,2.3891,-.4734;-.5287,3.5338,.5841;3.6397,1.2374,-.1549;4.3011,.6525,.2304;3.2716,.7252,-.8834;-2.8474,1.0722,.9189;-2.088,1.684,.8625;-2.9007,.6943,.0238; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 944.2178781628 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.000e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7071,-1.6755,-.2458;1.2058,-.7257,-1.1402;-.532,-2.1528,-.6957;1.6014,-2.7339,-.1403;.53,-1.059,1.1016;.9864,-.1152,1.2818;-.4169,-1.0559,1.5188;-1.2616,1.2035,-2.0437;-3.1101,-.369,-2.3148;-1.7345,-.9749,2.1803;-2.2382,-1.7573,1.93;1.5246,1.1518,1.5442;.8414,1.7661,1.1844;-2.1975,-.2104,1.7396;2.3078,1.239,.9513;-.5573,1.8798,-2.0966;.2513,1.3679,-2.2013;-2.4861,-.0679,-1.6459;-1.9565,-.8427,-1.4191;-.515,2.5749,.4987;-.4956,2.3891,-.4734;-.5287,3.5338,.5841;3.6397,1.2374,-.1549;4.3011,.6525,.2304;3.2716,.7252,-.8834;-2.8474,1.0722,.9189;-2.088,1.684,.8625;-2.9007,.6943,.0238; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1996 GEPOL Volume 1265.4804 GEPOL Surface-area 925.7640 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31472801 944.21787816 -1878.53260617 -3176.41004947 1297.87744330 -0.07642953 -1862.82276692 928.50803892 2.00625378 56.000043006800 56.000043006800 112.000086013600 -59.251380286916 -5.083257645573 -64.334637932489 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7942 -681.6842 -681.4792 -530.8970 -530.7520 -530.5968 -530.4610 -530.4404 -530.3165 -530.2614 -530.0517 -192.2506 -35.6769 -34.4222 -34.2754 -31.2771 -30.7634 -30.6600 -30.4743 -30.4093 -30.1058 -29.8505 -29.7567 -17.6921 -17.1704 -16.4902 -16.3342 -16.2343 -16.1873 -16.1628 -16.0540 -15.8883 -15.8003 -15.2645 -15.0395 -13.5238 -13.4659 -13.0236 -12.9237 -12.8172 -12.6599 -12.5285 -12.3692 -12.2291 -12.0978 -11.9154 -11.6182 -11.5270 -11.1280 -10.5076 -10.4191 -10.3739 -10.2345 -10.1844 -10.1446 -9.9662 2.7052 3.5498 4.2803 4.3359 5.0462 6.0112 6.2808 6.3176 6.4379 7.0722 7.6113 7.8459 8.1541 8.4993 8.9675 9.2001 9.3403 9.7608 10.1780 10.5672 11.6888 13.5132 13.8033 14.8643 21.5985 22.4201 22.7847 23.0774 23.1469 23.8691 23.9014 24.2847 24.5805 24.8390 25.3258 25.4285 25.7212 26.3002 26.5510 26.7510 26.9898 27.3170 27.7525 28.0854 28.5885 28.7727 29.5125 29.6236 29.9242 30.2389 30.4015 30.7689 31.0477 31.4885 31.6948 31.8054 32.2304 32.2431 32.5949 32.9188 33.1024 33.2244 33.6174 33.9384 34.0592 34.2678 35.0188 35.1931 35.4953 35.8737 36.5395 36.9589 37.1428 37.3472 37.8072 37.9717 38.6722 39.2106 40.4389 41.1136 42.2596 44.8874 45.5572 45.7678 47.4570 47.5164 47.8150 47.8248 47.9589 48.0653 48.1310 48.1778 48.2560 48.3166 48.3301 48.3980 48.4685 48.6789 48.7638 48.8892 48.8991 49.0080 49.2340 49.4343 49.8160 50.0185 50.2033 50.8664 51.2640 51.6970 52.0304 52.3560 52.8177 53.5991 54.1966 54.4112 54.5882 55.2940 55.9391 60.6226 64.9514 65.5383 66.4707 66.7149 68.1508 68.4954 69.3434 69.6512 70.5471 70.6106 71.7182 72.5762 72.9728 73.7628 74.2792 74.9918 75.3998 75.5908 77.6972 81.3389 82.5606 87.8880 88.7959 88.8293 270.3113 687.1391 688.4524 691.5221 692.0941 694.1639 696.0584 696.8663 699.3027 890.2292 890.6482 898.8411 -0.0000000 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.715933 -0.403055 -0.407361 -0.390284 -0.826556 0.524663 0.523252 0.466224 0.481528 -0.909253 0.471935 -0.940356 0.474493 0.473387 0.470686 -0.905183 0.459937 -0.870021 0.477319 -0.894293 0.473370 0.472816 -0.867951 0.473862 0.469424 -0.930671 0.458167 0.457989 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2841 9.4031 9.4074 9.3903 8.8266 0.4753 0.4767 0.5338 0.5185 8.9093 0.5281 8.9404 0.5255 0.5266 0.5293 8.9052 0.5401 8.8700 0.5227 8.8943 0.5266 0.5272 8.8680 0.5261 0.5306 8.9307 0.5418 0.5420 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7159 -0.4031 -0.4074 -0.3903 -0.8266 0.5247 0.5233 0.4662 0.4815 -0.9093 0.4719 -0.9404 0.4745 0.4734 0.4707 -0.9052 0.4599 -0.8700 0.4773 -0.8943 0.4734 0.4728 -0.8680 0.4739 0.4694 -0.9307 0.4582 0.4580 3.6450 1.0002 0.9978 1.0104 1.7932 0.7428 0.7493 0.8030 0.7541 1.6591 0.7632 1.6333 0.7996 0.8046 0.8051 1.6463 0.7809 1.7219 0.7776 1.7007 0.8000 0.7615 1.6889 0.7596 0.7717 1.6234 0.8116 0.8084 3.6450 1.0002 0.9978 1.0104 1.7932 0.7428 0.7493 0.8030 0.7541 1.6591 0.7632 1.6333 0.7996 0.8046 0.8051 1.6463 0.7809 1.7219 0.7776 1.7007 0.8000 0.7615 1.6889 0.7596 0.7717 1.6234 0.8116 0.8084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9241 0.8937 0.9837 0.7795 0.4579 0.4990 0.2802 0.2415 0.6788 0.1239 0.7525 0.7608 0.6143 0.6463 0.6473 0.1504 0.1887 0.1551 0.7627 0.1700 0.7080 0.1066 0.6262 0.7599 0.1245 0.7616 0.7530 0.6882 0.7012 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 17 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 17 18 17 27 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011607104 -934.230387189811 -7.94255 7.06663 -0.87592 17.91714 -16.61586 1.30128 3.05464 -4.57734 -1.52270 2.18613 5.55671 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7054,-1.673,-.2474;1.2045,-.7253,-1.1432;-.5355,-2.1461,-.6959;1.598,-2.7322,-.144;.5306,-1.0574,1.0999;.9856,-.1123,1.2798;-.4177,-1.0547,1.5156;-1.2602,1.1999,-2.039;-3.1071,-.3731,-2.313;-1.735,-.9786,2.1757;-2.2377,-1.7594,1.9177;1.5236,1.1533,1.5421;.841,1.7687,1.1832;-2.1971,-.2113,1.7394;2.3072,1.2406,.9497;-.5545,1.8744,-2.0939;.2532,1.36,-2.1902;-2.4863,-.0716,-1.6415;-1.9549,-.8453,-1.4156;-.5145,2.5787,.4997;-.4941,2.3893,-.4715;-.5257,3.5379,.5813;3.6391,1.2377,-.1591;4.3002,.658,.2343;3.2714,.7166,-.8809;-2.8476,1.0739,.9214;-2.0891,1.6867,.8645;-2.9003,.6956,.0263; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 944.6622019402 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.996e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7054,-1.673,-.2474;1.2045,-.7253,-1.1432;-.5355,-2.1461,-.6959;1.598,-2.7322,-.144;.5306,-1.0574,1.0999;.9856,-.1123,1.2798;-.4177,-1.0547,1.5156;-1.2602,1.1999,-2.039;-3.1071,-.3731,-2.313;-1.735,-.9786,2.1757;-2.2377,-1.7594,1.9177;1.5236,1.1533,1.5421;.841,1.7687,1.1832;-2.1971,-.2113,1.7394;2.3072,1.2406,.9497;-.5545,1.8744,-2.0939;.2532,1.36,-2.1902;-2.4863,-.0716,-1.6415;-1.9549,-.8453,-1.4156;-.5145,2.5787,.4997;-.4941,2.3893,-.4715;-.5257,3.5379,.5813;3.6391,1.2377,-.1591;4.3002,.658,.2343;3.2714,.7166,-.8809;-2.8476,1.0739,.9214;-2.0891,1.6867,.8645;-2.9003,.6956,.0263; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1992 GEPOL Volume 1264.7937 GEPOL Surface-area 924.5035 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31488850 944.66220194 -1878.97709044 -3177.27114266 1298.29405223 -0.07632520 -1862.82906093 928.51417244 2.00624731 56.000041520817 56.000041520817 112.000083041635 -59.252045095597 -5.083380148704 -64.335425244302 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7996 -681.6863 -681.4834 -530.8946 -530.7480 -530.5958 -530.4647 -530.4418 -530.3170 -530.2610 -530.0539 -192.2474 -35.6857 -34.4284 -34.2816 -31.2771 -30.7627 -30.6619 -30.4764 -30.4112 -30.1087 -29.8519 -29.7600 -17.6934 -17.1702 -16.4905 -16.3370 -16.2368 -16.1897 -16.1617 -16.0583 -15.8892 -15.8013 -15.2706 -15.0449 -13.5278 -13.4656 -13.0266 -12.9278 -12.8198 -12.6628 -12.5307 -12.3729 -12.2303 -12.1015 -11.9180 -11.6209 -11.5300 -11.1312 -10.5061 -10.4202 -10.3748 -10.2361 -10.1860 -10.1452 -9.9675 2.7063 3.5507 4.2840 4.3356 5.0511 6.0203 6.2807 6.3179 6.4419 7.0826 7.6130 7.8545 8.1589 8.4988 8.9735 9.1989 9.3379 9.7565 10.1808 10.5736 11.6996 13.5282 13.8067 14.8761 21.5917 22.4269 22.7828 23.0791 23.1480 23.8696 23.9079 24.2888 24.5791 24.8385 25.3292 25.4340 25.7154 26.3048 26.5479 26.7484 26.9952 27.3096 27.7493 28.0910 28.5974 28.7726 29.5054 29.6250 29.9180 30.2361 30.4031 30.7685 31.0495 31.4824 31.6983 31.8004 32.2237 32.2350 32.5975 32.9237 33.1062 33.2191 33.6307 33.9509 34.0581 34.2797 35.0192 35.2052 35.5144 35.8692 36.5427 36.9608 37.1550 37.3531 37.8326 37.9857 38.7158 39.2653 40.4334 41.1208 42.2698 44.8903 45.5916 45.7684 47.4614 47.5128 47.8104 47.8254 47.9547 48.0616 48.1294 48.1798 48.2541 48.3168 48.3278 48.3970 48.4691 48.6776 48.7672 48.8879 48.9058 49.0302 49.2379 49.4398 49.8251 50.0243 50.2038 50.8730 51.2733 51.7061 52.0260 52.3632 52.8230 53.6021 54.2049 54.4142 54.5942 55.3000 55.9481 60.6535 64.9577 65.5542 66.5391 66.7404 68.1547 68.4831 69.3218 69.6519 70.5575 70.6358 71.7093 72.5893 72.9936 73.7732 74.2648 74.9795 75.3909 75.5765 77.7039 81.3452 82.5904 87.9040 88.8257 88.8419 270.3407 687.1617 688.4616 691.5225 692.1070 694.1653 696.0489 696.8730 699.3187 890.2370 890.6607 898.8526 0.0000000 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.714958 -0.402800 -0.407145 -0.389645 -0.826367 0.524700 0.523309 0.466096 0.481422 -0.909024 0.472051 -0.940173 0.474597 0.473396 0.470616 -0.905291 0.459800 -0.870538 0.477374 -0.894260 0.473274 0.472860 -0.868065 0.473809 0.469392 -0.930507 0.458123 0.458038 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2850 9.4028 9.4071 9.3896 8.8264 0.4753 0.4767 0.5339 0.5186 8.9090 0.5279 8.9402 0.5254 0.5266 0.5294 8.9053 0.5402 8.8705 0.5226 8.8943 0.5267 0.5271 8.8681 0.5262 0.5306 8.9305 0.5419 0.5420 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7150 -0.4028 -0.4071 -0.3896 -0.8264 0.5247 0.5233 0.4661 0.4814 -0.9090 0.4721 -0.9402 0.4746 0.4734 0.4706 -0.9053 0.4598 -0.8705 0.4774 -0.8943 0.4733 0.4729 -0.8681 0.4738 0.4694 -0.9305 0.4581 0.4580 3.6460 1.0005 0.9983 1.0112 1.7935 0.7427 0.7491 0.8032 0.7543 1.6596 0.7631 1.6335 0.7995 0.8047 0.8051 1.6462 0.7813 1.7212 0.7779 1.7007 0.8001 0.7615 1.6887 0.7597 0.7719 1.6236 0.8116 0.8083 3.6460 1.0005 0.9983 1.0112 1.7935 0.7427 0.7491 0.8032 0.7543 1.6596 0.7631 1.6335 0.7995 0.8047 0.8051 1.6462 0.7813 1.7212 0.7779 1.7007 0.8001 0.7615 1.6887 0.7597 0.7719 1.6236 0.8116 0.8083 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9236 0.8929 0.9846 0.7805 0.4574 0.4986 0.2805 0.2418 0.6790 0.1239 0.7526 0.7607 0.6145 0.6459 0.6475 0.1507 0.1886 0.1551 0.7623 0.1699 0.7071 0.1064 0.6264 0.7599 0.1241 0.7616 0.7529 0.6886 0.7012 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 17 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 17 18 17 27 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011621838 -934.230397559106 -7.91758 7.05142 -0.86616 17.89273 -16.59645 1.29628 3.08145 -4.58477 -1.50332 2.16576 5.50493 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7054,-1.673,-.2474;1.2045,-.7253,-1.1432;-.5355,-2.1461,-.6959;1.598,-2.7322,-.144;.5306,-1.0574,1.0999;.9856,-.1123,1.2798;-.4177,-1.0547,1.5156;-1.2602,1.1999,-2.039;-3.1071,-.3731,-2.313;-1.735,-.9786,2.1757;-2.2377,-1.7594,1.9177;1.5236,1.1533,1.5421;.841,1.7687,1.1832;-2.1971,-.2113,1.7394;2.3072,1.2406,.9497;-.5545,1.8744,-2.0939;.2532,1.36,-2.1902;-2.4863,-.0716,-1.6415;-1.9549,-.8453,-1.4156;-.5145,2.5787,.4997;-.4941,2.3893,-.4715;-.5257,3.5379,.5813;3.6391,1.2377,-.1591;4.3002,.658,.2343;3.2714,.7166,-.8809;-2.8476,1.0739,.9214;-2.0891,1.6867,.8645;-2.9003,.6956,.0263; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 944.6622019402 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.996e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7054,-1.673,-.2474;1.2045,-.7253,-1.1432;-.5355,-2.1461,-.6959;1.598,-2.7322,-.144;.5306,-1.0574,1.0999;.9856,-.1123,1.2798;-.4177,-1.0547,1.5156;-1.2602,1.1999,-2.039;-3.1071,-.3731,-2.313;-1.735,-.9786,2.1757;-2.2377,-1.7594,1.9177;1.5236,1.1533,1.5421;.841,1.7687,1.1832;-2.1971,-.2113,1.7394;2.3072,1.2406,.9497;-.5545,1.8744,-2.0939;.2532,1.36,-2.1902;-2.4863,-.0716,-1.6415;-1.9549,-.8453,-1.4156;-.5145,2.5787,.4997;-.4941,2.3893,-.4715;-.5257,3.5379,.5813;3.6391,1.2377,-.1591;4.3002,.658,.2343;3.2714,.7166,-.8809;-2.8476,1.0739,.9214;-2.0891,1.6867,.8645;-2.9003,.6956,.0263; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1992 GEPOL Volume 1264.7937 GEPOL Surface-area 924.5035 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31487051 944.66220194 -1878.97707245 -3177.26994613 1298.29287368 -0.07632476 -1862.82782324 928.51295273 2.00624861 56.000041521596 56.000041521596 112.000083043193 -59.252012696965 -5.083379042779 -64.335391739744 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7962 -681.6837 -681.4819 -530.8970 -530.7469 -530.5954 -530.4640 -530.4407 -530.3167 -530.2588 -530.0542 -192.2451 -35.6846 -34.4270 -34.2808 -31.2776 -30.7619 -30.6616 -30.4758 -30.4112 -30.1079 -29.8518 -29.7599 -17.6929 -17.1706 -16.4898 -16.3368 -16.2366 -16.1895 -16.1614 -16.0575 -15.8884 -15.8014 -15.2699 -15.0438 -13.5274 -13.4651 -13.0258 -12.9271 -12.8191 -12.6622 -12.5303 -12.3725 -12.2298 -12.1011 -11.9171 -11.6206 -11.5291 -11.1313 -10.5053 -10.4201 -10.3745 -10.2359 -10.1859 -10.1442 -9.9678 2.7066 3.5509 4.2841 4.3357 5.0513 6.0205 6.2809 6.3179 6.4420 7.0828 7.6132 7.8549 8.1594 8.4990 8.9739 9.1993 9.3382 9.7567 10.1808 10.5739 11.7002 13.5292 13.8075 14.8772 21.5915 22.4272 22.7830 23.0793 23.1484 23.8697 23.9081 24.2893 24.5792 24.8388 25.3294 25.4348 25.7157 26.3054 26.5482 26.7487 26.9955 27.3099 27.7495 28.0911 28.5978 28.7726 29.5059 29.6253 29.9180 30.2364 30.4035 30.7689 31.0499 31.4828 31.6986 31.8006 32.2239 32.2353 32.5980 32.9242 33.1066 33.2194 33.6311 33.9512 34.0586 34.2800 35.0194 35.2056 35.5149 35.8693 36.5431 36.9611 37.1555 37.3533 37.8330 37.9860 38.7163 39.2656 40.4336 41.1211 42.2703 44.8910 45.5923 45.7689 47.4616 47.5133 47.8105 47.8257 47.9550 48.0620 48.1296 48.1804 48.2543 48.3169 48.3281 48.3973 48.4696 48.6781 48.7671 48.8883 48.9062 49.0308 49.2383 49.4401 49.8252 50.0244 50.2038 50.8736 51.2734 51.7064 52.0264 52.3636 52.8232 53.6024 54.2050 54.4147 54.5944 55.3005 55.9485 60.6542 64.9580 65.5553 66.5399 66.7414 68.1556 68.4830 69.3217 69.6521 70.5584 70.6368 71.7095 72.5896 72.9944 73.7742 74.2647 74.9802 75.3908 75.5768 77.7037 81.3449 82.5909 87.9051 88.8267 88.8432 270.3427 687.1628 688.4619 691.5227 692.1080 694.1661 696.0494 696.8732 699.3174 890.2397 890.6624 898.8548 -0.0000000 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.714986 -0.402797 -0.407134 -0.389642 -0.826439 0.524711 0.523324 0.466082 0.481400 -0.908997 0.472043 -0.940173 0.474603 0.473406 0.470614 -0.905278 0.459784 -0.870539 0.477380 -0.894255 0.473279 0.472852 -0.868063 0.473815 0.469382 -0.930498 0.458120 0.458033 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2850 9.4028 9.4071 9.3896 8.8264 0.4753 0.4767 0.5339 0.5186 8.9090 0.5280 8.9402 0.5254 0.5266 0.5294 8.9053 0.5402 8.8705 0.5226 8.8943 0.5267 0.5271 8.8681 0.5262 0.5306 8.9305 0.5419 0.5420 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7150 -0.4028 -0.4071 -0.3896 -0.8264 0.5247 0.5233 0.4661 0.4814 -0.9090 0.4720 -0.9402 0.4746 0.4734 0.4706 -0.9053 0.4598 -0.8705 0.4774 -0.8943 0.4733 0.4729 -0.8681 0.4738 0.4694 -0.9305 0.4581 0.4580 3.6460 1.0005 0.9983 1.0112 1.7934 0.7427 0.7490 0.8032 0.7543 1.6596 0.7631 1.6335 0.7995 0.8047 0.8051 1.6462 0.7813 1.7212 0.7779 1.7007 0.8001 0.7615 1.6887 0.7597 0.7719 1.6236 0.8116 0.8083 3.6460 1.0005 0.9983 1.0112 1.7934 0.7427 0.7490 0.8032 0.7543 1.6596 0.7631 1.6335 0.7995 0.8047 0.8051 1.6462 0.7813 1.7212 0.7779 1.7007 0.8001 0.7615 1.6887 0.7597 0.7719 1.6236 0.8116 0.8083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9236 0.8929 0.9846 0.7805 0.4574 0.4986 0.2806 0.2418 0.6790 0.1239 0.7527 0.7607 0.6145 0.6459 0.6475 0.1507 0.1885 0.1551 0.7623 0.1699 0.7070 0.1064 0.6264 0.7599 0.1241 0.7616 0.7529 0.6886 0.7012 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 17 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 17 18 17 27 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011621838 -934.230379573645 -7.91758 7.05146 -0.86613 17.89273 -16.59648 1.29625 3.08145 -4.58466 -1.50321 2.16566 5.50466