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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.5858,.0942,-.7451;1.8335,.339,-1.3133;.2724,-1.2893,-.9637;.6322,.3259,.6358;-.4372,.9503,-1.3088;-1.7986,1.1534,-.684;1.4715,-2.4235,-.7135;2.3462,-1.0112,1.66;-3.26,4.0579,.9101;-2.749,-.6898,2.0289;2.26,-2.9434,-.3992;2.9276,-2.9095,-1.1145;-2.6878,1.3349,-.2072;-2.7484,2.3576,-.0708;2.6615,-2.3622,.4703;-2.6039,.8897,.7083;-2.7847,3.8391,.0996;-3.3015,4.2429,-.6067;3.0581,-1.6482,1.4851;3.8166,-1.1104,1.2074;-2.3394,.182,2.0522;-1.3881,.0091,2.0274;-.4983,.9065,-2.2706; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.4316610614 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 2.055e-02 Time for diagonalization 0.005 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 0.015 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.5858,.0942,-.7451;1.8335,.339,-1.3133;.2724,-1.2893,-.9637;.6322,.3259,.6358;-.4372,.9503,-1.3088;-1.7986,1.1534,-.684;1.4715,-2.4235,-.7135;2.3462,-1.0112,1.66;-3.26,4.0579,.9101;-2.749,-.6898,2.0289;2.26,-2.9434,-.3992;2.9276,-2.9095,-1.1145;-2.6878,1.3349,-.2072;-2.7484,2.3576,-.0708;2.6615,-2.3622,.4703;-2.6039,.8897,.7083;-2.7847,3.8391,.0996;-3.3015,4.2429,-.6067;3.0581,-1.6482,1.4851;3.8166,-1.1104,1.2074;-2.3394,.182,2.0522;-1.3881,.0091,2.0274;-.4983,.9065,-2.2706; 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 1641 GEPOL Volume 1056.0935 GEPOL Surface-area 800.4204 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16123241 659.43166106 -1441.59289348 -2384.64117318 943.04827970 -0.15035758 -1559.34017860 777.17894619 2.00641073 46.000021443581 46.000021443581 92.000042887163 -49.254689669099 -4.186366816187 -53.441056485286 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 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 -681.9357 -681.6783 -681.4577 -532.4654 -531.8484 -531.6617 -531.1087 -531.0311 -530.3366 -192.0578 -35.6468 -34.4345 -34.2500 -32.7603 -32.1576 -31.6304 -31.0428 -30.8402 -30.0720 -17.9716 -17.8226 -17.4274 -17.3822 -17.1808 -17.1554 -16.6291 -16.5652 -16.0181 -15.2701 -15.0942 -14.0076 -13.8417 -13.3928 -13.0317 -12.9759 -12.8800 -12.7404 -12.3556 -12.1653 -12.0186 -11.5738 -11.4551 -11.1806 -11.0262 -10.7794 -10.2448 2.8231 3.3117 3.8410 4.2618 4.5170 5.4562 6.0164 6.1318 6.3541 6.8073 7.3301 8.2394 8.9154 9.1872 9.6243 9.7754 10.3366 12.2750 12.9885 13.6572 14.9246 20.6596 20.7636 21.1795 22.3750 22.7884 23.3474 23.8680 24.2293 24.2977 24.5683 25.3538 25.5317 25.6844 26.1638 26.4897 27.2302 27.6865 27.8465 28.3343 28.8760 29.4376 30.0844 30.5190 30.8333 31.1522 31.3180 31.5182 31.7303 31.8985 32.3237 32.5022 32.5893 32.8933 33.5818 34.0064 34.1974 34.6306 35.1443 35.7685 35.9270 36.5247 37.2044 37.9520 38.5656 39.7258 40.0862 41.2796 42.0312 44.9828 45.7207 45.8696 46.2615 46.4915 46.5938 46.7563 46.9997 47.2172 47.3807 47.5563 47.7785 47.8391 47.8685 47.9972 48.4165 48.7246 48.7933 48.9992 49.0958 49.5507 49.7376 50.3957 51.4840 52.1754 52.3691 52.4976 54.3796 56.7200 62.8520 64.3469 64.7118 65.0716 65.6361 66.4808 66.8290 67.2401 70.2356 71.3045 72.0146 72.1998 72.7337 73.8001 74.1801 77.8344 79.0145 79.1521 83.3174 87.0162 88.8420 88.9742 270.8599 687.5643 688.2345 690.9462 694.1859 695.9346 697.9438 889.6438 890.7539 898.7998 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.702065 -0.402171 -0.428832 -0.408962 -0.762602 0.527517 0.527913 0.506310 0.489396 0.486176 -0.834415 0.526293 -0.899912 0.513036 0.537397 0.509788 -0.855293 0.489584 -0.839232 0.508767 -0.860411 0.481363 0.486225 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2979 9.4022 9.4288 9.4090 8.7626 0.4725 0.4721 0.4937 0.5106 0.5138 8.8344 0.4737 8.8999 0.4870 0.4626 0.4902 8.8553 0.5104 8.8392 0.4912 8.8604 0.5186 0.5138 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7021 -0.4022 -0.4288 -0.4090 -0.7626 0.5275 0.5279 0.5063 0.4894 0.4862 -0.8344 0.5263 -0.8999 0.5130 0.5374 0.5098 -0.8553 0.4896 -0.8392 0.5088 -0.8604 0.4814 0.4862 3.6561 0.9962 0.9817 0.9880 1.8846 0.7449 0.7431 0.7414 0.7457 0.7488 1.7929 0.7130 1.6950 0.7614 0.7185 0.7664 1.7279 0.7455 1.7703 0.7285 1.7196 0.7629 0.7442 3.6561 0.9962 0.9817 0.9880 1.8846 0.7449 0.7431 0.7414 0.7457 0.7488 1.7929 0.7130 1.6950 0.7614 0.7185 0.7664 1.7279 0.7455 1.7703 0.7285 1.7196 0.7629 0.7442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9623 0.8058 0.8978 0.9109 0.1329 0.2026 0.7334 0.5363 0.6058 0.7097 0.7459 0.7495 0.7114 0.4259 0.5396 0.5559 0.2207 0.2949 0.2108 0.7457 0.7277 0.7370 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007674607 -782.098461788393 -8.14188 7.51241 -0.62947 2.47511 -2.74727 -0.27216 5.84313 -5.16227 0.68086 0.96638 2.45633 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.5843,.0923,-.7481;1.8387,.333,-1.3043;.2722,-1.291,-.9722;.6218,.3123,.6353;-.4379,.9471,-1.3138;-1.7944,1.1567,-.6866;1.4732,-2.4086,-.7172;2.3582,-1.0028,1.6644;-3.264,4.0602,.9112;-2.7458,-.6925,2.0191;2.25,-2.9336,-.3956;2.9089,-2.9252,-1.1109;-2.682,1.3384,-.2057;-2.7467,2.3586,-.0664;2.6644,-2.3448,.4603;-2.599,.8898,.7079;-2.7857,3.8449,.1019;-3.3098,4.2377,-.6061;3.0601,-1.647,1.4871;3.8241,-1.1176,1.2164;-2.3376,.1805,2.0506;-1.3882,.007,2.0343;-.4963,.8993,-2.2743; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.8405905275 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 2.051e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.5843,.0923,-.7481;1.8387,.333,-1.3043;.2722,-1.291,-.9722;.6218,.3123,.6353;-.4379,.9471,-1.3138;-1.7944,1.1567,-.6866;1.4732,-2.4086,-.7172;2.3582,-1.0028,1.6644;-3.264,4.0602,.9112;-2.7458,-.6925,2.0191;2.25,-2.9336,-.3956;2.9089,-2.9252,-1.1109;-2.682,1.3384,-.2057;-2.7467,2.3586,-.0664;2.6644,-2.3448,.4603;-2.599,.8898,.7079;-2.7857,3.8449,.1019;-3.3098,4.2377,-.6061;3.0601,-1.647,1.4871;3.8241,-1.1176,1.2164;-2.3376,.1805,2.0506;-1.3882,.007,2.0343;-.4963,.8993,-2.2743; 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 1636 GEPOL Volume 1055.1852 GEPOL Surface-area 799.1880 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16154571 659.84059053 -1442.00213624 -2385.42747138 943.42533513 -0.15003625 -1559.37128254 777.20973683 2.00637126 46.000022438827 46.000022438827 92.000044877655 -49.258975753102 -4.186781738819 -53.445757491922 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 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 -681.9348 -681.6734 -681.4681 -532.4216 -531.8355 -531.6595 -531.1056 -531.0289 -530.3492 -192.0642 -35.6526 -34.4299 -34.2527 -32.8086 -32.1604 -31.6625 -31.0400 -30.8463 -30.0988 -18.0180 -17.8599 -17.4340 -17.3966 -17.1994 -17.1744 -16.6191 -16.5647 -16.0283 -15.2688 -15.0945 -14.0101 -13.8367 -13.3988 -13.0330 -12.9861 -12.8869 -12.7422 -12.3599 -12.1590 -12.0151 -11.5737 -11.4707 -11.2002 -11.0256 -10.7795 -10.2637 2.8593 3.3270 3.8489 4.3034 4.5208 5.4806 6.0175 6.1549 6.4133 6.8058 7.3101 8.2441 8.9229 9.2291 9.6753 9.7796 10.3565 12.2399 12.9903 13.6411 14.9158 20.6280 20.7712 21.2375 22.3656 22.8180 23.3676 23.8647 24.2187 24.3046 24.5753 25.3873 25.5433 25.6831 26.1656 26.5015 27.2272 27.6994 27.8276 28.3382 28.8638 29.4525 30.0769 30.5220 30.8208 31.1862 31.3093 31.5038 31.7335 31.9059 32.3537 32.5060 32.5696 32.8742 33.6012 34.0234 34.2080 34.6330 35.1543 35.7819 35.9374 36.5654 37.2148 38.0170 38.5740 39.7163 40.0867 41.2462 42.0450 44.9191 45.7350 45.8370 46.2883 46.4984 46.5732 46.7421 47.0122 47.2120 47.3812 47.5397 47.7841 47.8300 47.8670 48.0396 48.3969 48.7236 48.8332 48.9953 49.1409 49.5754 49.7386 50.4199 51.4664 52.1980 52.4000 52.4979 54.3668 56.7510 62.8926 64.4355 64.7297 65.0659 65.5698 66.4489 66.9644 67.5092 70.2672 71.4087 72.0171 72.2082 72.7964 73.8985 74.3640 77.8252 79.0580 79.1901 83.3224 86.9627 88.8361 89.0118 270.8620 687.5703 688.3052 690.9445 694.1823 696.0823 697.9363 889.6731 890.7366 898.7909 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.702641 -0.402358 -0.429434 -0.409115 -0.762045 0.528202 0.527936 0.506047 0.489099 0.486174 -0.833752 0.525222 -0.899890 0.512825 0.537440 0.510028 -0.855445 0.489327 -0.838952 0.508396 -0.860244 0.481172 0.486726 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2974 9.4024 9.4294 9.4091 8.7620 0.4718 0.4721 0.4940 0.5109 0.5138 8.8338 0.4748 8.8999 0.4872 0.4626 0.4900 8.8554 0.5107 8.8390 0.4916 8.8602 0.5188 0.5133 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7026 -0.4024 -0.4294 -0.4091 -0.7620 0.5282 0.5279 0.5060 0.4891 0.4862 -0.8338 0.5252 -0.8999 0.5128 0.5374 0.5100 -0.8554 0.4893 -0.8390 0.5084 -0.8602 0.4812 0.4867 3.6551 0.9964 0.9804 0.9877 1.8857 0.7440 0.7436 0.7415 0.7459 0.7487 1.7929 0.7140 1.6948 0.7620 0.7184 0.7662 1.7277 0.7457 1.7703 0.7287 1.7200 0.7632 0.7437 3.6551 0.9964 0.9804 0.9877 1.8857 0.7440 0.7436 0.7415 0.7459 0.7487 1.7929 0.7140 1.6948 0.7620 0.7184 0.7662 1.7277 0.7457 1.7703 0.7287 1.7200 0.7632 0.7437 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9620 0.8034 0.8980 0.9123 0.1348 0.2023 0.7330 0.5356 0.6046 0.7104 0.7462 0.7495 0.7127 0.4262 0.5407 0.5554 0.2201 0.2944 0.2110 0.7460 0.7282 0.7371 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007679066 -782.098731105762 -8.12028 7.50216 -0.61812 2.51169 -2.78283 -0.27114 5.84455 -5.17717 0.66738 0.94920 2.41268 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.5829,.0889,-.752;1.8448,.3272,-1.2932;.2718,-1.2942,-.9866;.608,.2979,.6338;-.4356,.9439,-1.3215;-1.7851,1.1612,-.689;1.4681,-2.3919,-.7152;2.3777,-.9866,1.6673;-3.2723,4.0636,.9142;-2.7428,-.6981,2.0031;2.2374,-2.9232,-.3932;2.8927,-2.9242,-1.1053;-2.6711,1.3432,-.2034;-2.7428,2.3604,-.0638;2.6528,-2.3524,.4719;-2.5885,.8934,.7095;-2.7901,3.8541,.1058;-3.3243,4.2323,-.6034;3.0668,-1.6419,1.4869;3.8369,-1.1262,1.2113;-2.3373,.1762,2.0486;-1.3887,.0027,2.0427;-.4924,.8885,-2.2812; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 660.1519469107 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 2.047e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.5829,.0889,-.752;1.8448,.3272,-1.2932;.2718,-1.2942,-.9866;.608,.2979,.6338;-.4356,.9439,-1.3215;-1.7851,1.1612,-.689;1.4681,-2.3919,-.7152;2.3777,-.9866,1.6673;-3.2723,4.0636,.9142;-2.7428,-.6981,2.0031;2.2374,-2.9232,-.3932;2.8927,-2.9242,-1.1053;-2.6711,1.3432,-.2034;-2.7428,2.3604,-.0638;2.6528,-2.3524,.4719;-2.5885,.8934,.7095;-2.7901,3.8541,.1058;-3.3243,4.2323,-.6034;3.0668,-1.6419,1.4869;3.8369,-1.1262,1.2113;-2.3373,.1762,2.0486;-1.3887,.0027,2.0427;-.4924,.8885,-2.2812; 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 1640 GEPOL Volume 1054.5402 GEPOL Surface-area 798.2304 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16176083 660.15194691 -1442.31370774 -2386.03202548 943.71831774 -0.14945507 -1559.39778608 777.23602526 2.00633750 46.000017765286 46.000017765286 92.000035530572 -49.262213383850 -4.187047944346 -53.449261328197 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 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 -681.9411 -681.6689 -681.4773 -532.4436 -531.8241 -531.6734 -531.0860 -531.0356 -530.3803 -192.0763 -35.6593 -34.4336 -34.2551 -32.8448 -32.1681 -31.6704 -31.0302 -30.8499 -30.1319 -18.0727 -17.9092 -17.4469 -17.4147 -17.2161 -17.1844 -16.5969 -16.5622 -16.0413 -15.2710 -15.0962 -14.0259 -13.8363 -13.3930 -13.0310 -12.9965 -12.8948 -12.7464 -12.3671 -12.1595 -12.0154 -11.5773 -11.4634 -11.2258 -11.0216 -10.7799 -10.2880 2.8792 3.3357 3.8537 4.3337 4.5193 5.4956 6.0204 6.1659 6.4657 6.7947 7.3003 8.2387 8.9329 9.2207 9.7218 9.7794 10.3634 12.2036 12.9944 13.6159 14.8985 20.6335 20.7853 21.1899 22.3607 22.8577 23.3382 23.8450 24.2059 24.3083 24.5776 25.4189 25.5550 25.6794 26.1705 26.5108 27.2165 27.7020 27.7977 28.3454 28.8338 29.4724 30.0688 30.5216 30.8220 31.2189 31.3011 31.4977 31.7432 31.9174 32.3738 32.5184 32.5517 32.8501 33.6133 34.0480 34.2165 34.6437 35.1684 35.7943 35.9474 36.5952 37.2269 38.0894 38.5357 39.6902 40.0550 41.2145 42.1010 44.8719 45.7154 45.8162 46.2937 46.5071 46.5598 46.7601 47.0106 47.2007 47.3833 47.5202 47.7952 47.8261 47.8623 48.0457 48.3866 48.7092 48.8404 48.9745 49.1459 49.5952 49.7392 50.4073 51.4487 52.2253 52.4121 52.5411 54.3578 56.7483 62.9175 64.4756 64.7329 65.0499 65.5131 66.3749 67.0353 67.6765 70.2976 71.4938 72.0229 72.2031 72.8392 73.9278 74.6744 77.7883 79.1245 79.2915 83.3179 86.9126 88.8329 89.0035 270.8387 687.5714 688.3537 690.9339 694.1703 695.9743 697.9167 889.6906 890.7187 898.7693 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.703557 -0.402420 -0.430171 -0.409262 -0.761508 0.529239 0.528963 0.505820 0.488507 0.486217 -0.835452 0.525099 -0.900062 0.512532 0.538252 0.510441 -0.855428 0.488727 -0.839575 0.508069 -0.860142 0.481127 0.487469 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2964 9.4024 9.4302 9.4093 8.7615 0.4708 0.4710 0.4942 0.5115 0.5138 8.8355 0.4749 8.9001 0.4875 0.4617 0.4896 8.8554 0.5113 8.8396 0.4919 8.8601 0.5189 0.5125 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7036 -0.4024 -0.4302 -0.4093 -0.7615 0.5292 0.5290 0.5058 0.4885 0.4862 -0.8355 0.5251 -0.9001 0.5125 0.5383 0.5104 -0.8554 0.4887 -0.8396 0.5081 -0.8601 0.4811 0.4875 3.6535 0.9966 0.9793 0.9875 1.8868 0.7427 0.7430 0.7415 0.7465 0.7486 1.7909 0.7142 1.6944 0.7630 0.7183 0.7658 1.7275 0.7462 1.7694 0.7291 1.7203 0.7633 0.7430 3.6535 0.9966 0.9793 0.9875 1.8868 0.7427 0.7430 0.7415 0.7465 0.7486 1.7909 0.7142 1.6944 0.7630 0.7183 0.7658 1.7275 0.7462 1.7694 0.7291 1.7203 0.7633 0.7430 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9619 0.7994 0.8984 0.9140 0.1379 0.2022 0.7324 0.5342 0.6009 0.7111 0.7468 0.7496 0.7128 0.4274 0.5427 0.5546 0.2190 0.2928 0.2113 0.7466 0.7284 0.7372 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007682922 -782.098859240869 -8.09982 7.48442 -0.61541 2.54718 -2.82988 -0.28270 5.86865 -5.20105 0.66760 0.95097 2.41716 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.5826,.0852,-.7557;1.8502,.3231,-1.2842;.2714,-1.2975,-1.0018;.5965,.2872,.6315;-.4302,.9424,-1.3295;-1.773,1.1667,-.6911;1.4546,-2.3808,-.7104;2.3986,-.9698,1.6721;-3.284,4.0673,.9182;-2.7411,-.7048,1.9861;2.2217,-2.9142,-.3846;2.87,-2.9403,-1.1037;-2.658,1.3487,-.2022;-2.7344,2.3625,-.0587;2.6499,-2.3377,.4672;-2.5778,.8941,.7089;-2.7984,3.8644,.1101;-3.3433,4.2276,-.5993;3.0742,-1.6386,1.4893;3.8559,-1.1374,1.2182;-2.3389,.1705,2.0455;-1.3898,-.0016,2.0504;-.4884,.8778,-2.2888; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 660.2530741179 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 2.041e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.5826,.0852,-.7557;1.8502,.3231,-1.2842;.2714,-1.2975,-1.0018;.5965,.2872,.6315;-.4302,.9424,-1.3295;-1.773,1.1667,-.6911;1.4546,-2.3808,-.7104;2.3986,-.9698,1.6721;-3.284,4.0673,.9182;-2.7411,-.7048,1.9861;2.2217,-2.9142,-.3846;2.87,-2.9403,-1.1037;-2.658,1.3487,-.2022;-2.7344,2.3625,-.0587;2.6499,-2.3377,.4672;-2.5778,.8941,.7089;-2.7984,3.8644,.1101;-3.3433,4.2276,-.5993;3.0742,-1.6386,1.4893;3.8559,-1.1374,1.2182;-2.3389,.1705,2.0455;-1.3898,-.0016,2.0504;-.4884,.8778,-2.2888; 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 1638 GEPOL Volume 1055.0233 GEPOL Surface-area 797.8818 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16195018 660.25307412 -1442.41502430 -2386.22999376 943.81496947 -0.14907875 -1559.39429237 777.23234219 2.00634252 46.000017003557 46.000017003557 92.000034007114 -49.261865076312 -4.187075268245 -53.448940344557 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 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 -681.9653 -681.6766 -681.4852 -532.4221 -531.8160 -531.6746 -531.0794 -531.0418 -530.3916 -192.0894 -35.6697 -34.4502 -34.2597 -32.8270 -32.1713 -31.6546 -31.0208 -30.8492 -30.1491 -18.0749 -17.9217 -17.4579 -17.4206 -17.2240 -17.1761 -16.5770 -16.5577 -16.0522 -15.2757 -15.1008 -14.0177 -13.8156 -13.3833 -13.0297 -12.9967 -12.9025 -12.7520 -12.3743 -12.1684 -12.0217 -11.5869 -11.4621 -11.2429 -11.0179 -10.7795 -10.3010 2.8870 3.3384 3.8539 4.3275 4.5110 5.4978 6.0225 6.1637 6.4877 6.7786 7.2946 8.2317 8.9311 9.2578 9.7099 9.7704 10.3760 12.1769 12.9959 13.5882 14.8800 20.6203 20.8097 21.2712 22.3506 22.9010 23.2815 23.8175 24.1802 24.2918 24.5733 25.4244 25.5705 25.6767 26.1770 26.5103 27.1949 27.6990 27.7779 28.3335 28.8021 29.4435 30.0437 30.5122 30.8221 31.2334 31.2978 31.4837 31.7451 31.9177 32.3623 32.5153 32.5452 32.8504 33.6166 34.0555 34.2140 34.6259 35.1785 35.7971 35.9597 36.6037 37.2374 38.1146 38.5024 39.6550 40.0086 41.1931 42.1450 44.8565 45.6884 45.8222 46.2916 46.5170 46.5696 46.7699 46.9973 47.1990 47.3838 47.5046 47.7971 47.8333 47.8596 48.0617 48.4021 48.6934 48.8431 48.9545 49.1889 49.6242 49.7523 50.4444 51.4489 52.2525 52.4133 52.5846 54.3474 56.7405 62.9261 64.4896 64.7225 65.0252 65.4931 66.2875 67.0911 67.7819 70.3124 71.5017 72.0237 72.1808 72.8539 73.9136 74.9260 77.7345 79.1294 79.3407 83.3079 86.8768 88.8329 88.9549 270.8198 687.5632 688.3659 690.9091 694.1741 696.0919 697.9095 889.6764 890.7027 898.7525 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704343 -0.402334 -0.431042 -0.409220 -0.760627 0.530022 0.529559 0.505595 0.488032 0.486292 -0.836230 0.525116 -0.899857 0.512183 0.538294 0.510687 -0.855857 0.488236 -0.840087 0.507792 -0.859952 0.481168 0.487885 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2957 9.4023 9.4310 9.4092 8.7606 0.4700 0.4704 0.4944 0.5120 0.5137 8.8362 0.4749 8.8999 0.4878 0.4617 0.4893 8.8559 0.5118 8.8401 0.4922 8.8600 0.5188 0.5121 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7043 -0.4023 -0.4310 -0.4092 -0.7606 0.5300 0.5296 0.5056 0.4880 0.4863 -0.8362 0.5251 -0.8999 0.5122 0.5383 0.5107 -0.8559 0.4882 -0.8401 0.5078 -0.8600 0.4812 0.4879 3.6521 0.9967 0.9781 0.9876 1.8881 0.7418 0.7423 0.7413 0.7469 0.7485 1.7893 0.7143 1.6944 0.7639 0.7184 0.7656 1.7266 0.7466 1.7682 0.7293 1.7208 0.7632 0.7427 3.6521 0.9967 0.9781 0.9876 1.8881 0.7418 0.7423 0.7413 0.7469 0.7485 1.7893 0.7143 1.6944 0.7639 0.7184 0.7656 1.7266 0.7466 1.7682 0.7293 1.7208 0.7632 0.7427 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9620 0.7952 0.8993 0.9153 0.1407 0.2026 0.7321 0.5328 0.5976 0.7121 0.7473 0.7495 0.7128 0.4288 0.5451 0.5537 0.2174 0.2911 0.2118 0.7471 0.7287 0.7372 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007681455 -782.098983067749 -8.08238 7.47159 -0.61078 2.57059 -2.87701 -0.30643 5.89116 -5.23063 0.66053 0.95040 2.41572 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.5856,.0842,-.7589;1.8563,.3194,-1.2802;.2718,-1.2984,-1.0112;.5933,.284,.6278;-.4213,.9448,-1.3369;-1.7584,1.1736,-.6929;1.4381,-2.3702,-.7042;2.4227,-.953,1.6744;-3.2998,4.0686,.9246;-2.7419,-.7113,1.9692;2.2036,-2.9093,-.3736;2.8496,-2.9568,-1.0968;-2.6438,1.3532,-.2028;-2.7271,2.364,-.0582;2.6425,-2.3312,.4677;-2.5665,.8955,.7074;-2.8124,3.8734,.1155;-3.365,4.2273,-.5917;3.0848,-1.6358,1.4908;3.877,-1.1507,1.2181;-2.3419,.1638,2.0403;-1.3921,-.0072,2.0549;-.4868,.8673,-2.2955; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 660.2068592969 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 2.035e-02 Time for diagonalization 0.006 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 0.015 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.5856,.0842,-.7589;1.8563,.3194,-1.2802;.2718,-1.2984,-1.0112;.5933,.284,.6278;-.4213,.9448,-1.3369;-1.7584,1.1736,-.6929;1.4381,-2.3702,-.7042;2.4227,-.953,1.6744;-3.2998,4.0686,.9246;-2.7419,-.7113,1.9692;2.2036,-2.9093,-.3736;2.8496,-2.9568,-1.0968;-2.6438,1.3532,-.2028;-2.7271,2.364,-.0582;2.6425,-2.3312,.4677;-2.5665,.8955,.7074;-2.8124,3.8734,.1155;-3.365,4.2273,-.5917;3.0848,-1.6358,1.4908;3.877,-1.1507,1.2181;-2.3419,.1638,2.0403;-1.3921,-.0072,2.0549;-.4868,.8673,-2.2955; 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 1644 GEPOL Volume 1055.5532 GEPOL Surface-area 797.8724 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16208213 660.20685930 -1442.36894143 -2386.13618643 943.76724500 -0.14874993 -1559.38536747 777.22328534 2.00635441 46.000015006540 46.000015006540 92.000030013079 -49.260757597534 -4.187033767262 -53.447791364796 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 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 -681.9954 -681.6839 -681.4895 -532.4249 -531.8007 -531.6825 -531.0606 -531.0477 -530.4056 -192.1005 -35.6868 -34.4737 -34.2674 -32.7943 -32.1759 -31.6239 -31.0129 -30.8489 -30.1597 -18.0682 -17.9183 -17.4698 -17.4254 -17.2309 -17.1555 -16.5635 -16.5578 -16.0659 -15.2841 -15.1105 -14.0127 -13.7956 -13.3709 -13.0360 -12.9900 -12.9093 -12.7587 -12.3787 -12.1794 -12.0310 -11.5977 -11.4502 -11.2572 -11.0136 -10.7797 -10.3113 2.8859 3.3376 3.8551 4.3125 4.4998 5.4971 6.0320 6.1551 6.4914 6.7622 7.2936 8.2218 8.9242 9.2790 9.6933 9.7574 10.3818 12.1604 12.9903 13.5731 14.8753 20.6333 20.8394 21.3228 22.3497 22.9309 23.2016 23.7945 24.1589 24.2707 24.5710 25.4281 25.5828 25.6761 26.1886 26.5070 27.1785 27.6825 27.7694 28.3262 28.7632 29.4100 30.0217 30.5006 30.8266 31.2391 31.2904 31.4722 31.7418 31.9153 32.3447 32.4980 32.5499 32.8573 33.6121 34.0574 34.2071 34.6149 35.1876 35.8048 35.9735 36.6037 37.2500 38.1297 38.4457 39.6043 39.9604 41.1514 42.2018 44.8543 45.6649 45.8450 46.2925 46.5281 46.5870 46.7940 46.9774 47.2018 47.3929 47.4945 47.7950 47.8477 47.8556 48.0656 48.4367 48.6773 48.8422 48.9367 49.2209 49.6391 49.7653 50.4651 51.4509 52.2703 52.4113 52.6186 54.3507 56.7307 62.9217 64.4849 64.7180 65.0148 65.5060 66.1865 67.1478 67.7988 70.3192 71.4983 72.0496 72.1709 72.8650 73.8862 75.1189 77.6785 79.1208 79.3640 83.3057 86.8508 88.8451 88.9207 270.8079 687.5542 688.3599 690.8784 694.1751 696.1510 697.9009 889.6688 890.7111 898.7506 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704547 -0.401797 -0.431751 -0.408373 -0.760177 0.530702 0.530586 0.505256 0.487482 0.486410 -0.837502 0.525457 -0.899805 0.511898 0.538147 0.510997 -0.856190 0.487616 -0.840800 0.507389 -0.859694 0.481381 0.488219 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2955 9.4018 9.4318 9.4084 8.7602 0.4693 0.4694 0.4947 0.5125 0.5136 8.8375 0.4745 8.8998 0.4881 0.4619 0.4890 8.8562 0.5124 8.8408 0.4926 8.8597 0.5186 0.5118 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7045 -0.4018 -0.4318 -0.4084 -0.7602 0.5307 0.5306 0.5053 0.4875 0.4864 -0.8375 0.5255 -0.8998 0.5119 0.5381 0.5110 -0.8562 0.4876 -0.8408 0.5074 -0.8597 0.4814 0.4882 3.6515 0.9973 0.9772 0.9886 1.8888 0.7411 0.7410 0.7413 0.7474 0.7484 1.7876 0.7140 1.6943 0.7648 0.7188 0.7653 1.7257 0.7471 1.7668 0.7297 1.7214 0.7629 0.7425 3.6515 0.9973 0.9772 0.9886 1.8888 0.7411 0.7410 0.7413 0.7474 0.7484 1.7876 0.7140 1.6943 0.7648 0.7188 0.7653 1.7257 0.7471 1.7668 0.7297 1.7214 0.7629 0.7425 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9627 0.7907 0.9017 0.9157 0.1437 0.2032 0.7318 0.5312 0.5933 0.7131 0.7478 0.7494 0.7123 0.4313 0.5477 0.5527 0.2156 0.2887 0.2124 0.7477 0.7291 0.7374 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007677093 -782.099078708266 -8.09585 7.47572 -0.62014 2.56615 -2.90576 -0.33961 5.91575 -5.25873 0.65701 0.96518 2.45329 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.5919,.0866,-.7612;1.8633,.3174,-1.2813;.2746,-1.2966,-1.0131;.5979,.2883,.6238;-.4115,.9492,-1.3425;-1.7449,1.1812,-.6947;1.4214,-2.3649,-.6944;2.4451,-.943,1.676;-3.3146,4.0678,.9311;-2.744,-.7155,1.9554;2.1871,-2.9092,-.3632;2.8318,-2.9653,-1.0877;-2.6318,1.3576,-.2054;-2.7195,2.3656,-.0558;2.6341,-2.3325,.4706;-2.5596,.8933,.7025;-2.8278,3.8805,.1198;-3.3883,4.2271,-.5842;3.0966,-1.6356,1.4909;3.8939,-1.163,1.2114;-2.3448,.159,2.0335;-1.3948,-.0116,2.0555;-.4875,.8587,-2.2997; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 660.0528216012 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 2.031e-02 Time for diagonalization 0.007 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 0.017 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.5919,.0866,-.7612;1.8633,.3174,-1.2813;.2746,-1.2966,-1.0131;.5979,.2883,.6238;-.4115,.9492,-1.3425;-1.7449,1.1812,-.6947;1.4214,-2.3649,-.6944;2.4451,-.943,1.676;-3.3146,4.0678,.9311;-2.744,-.7155,1.9554;2.1871,-2.9092,-.3632;2.8318,-2.9653,-1.0877;-2.6318,1.3576,-.2054;-2.7195,2.3656,-.0558;2.6341,-2.3325,.4706;-2.5596,.8933,.7025;-2.8278,3.8805,.1198;-3.3883,4.2271,-.5842;3.0966,-1.6356,1.4909;3.8939,-1.163,1.2114;-2.3448,.159,2.0335;-1.3948,-.0116,2.0555;-.4875,.8587,-2.2997; 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 1644 GEPOL Volume 1055.9589 GEPOL Surface-area 798.1795 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16211087 660.05282160 -1442.21493247 -2385.81252868 943.59759620 -0.14861780 -1559.38093297 777.21882210 2.00636023 46.000012416123 46.000012416123 92.000024832246 -49.260315467729 -4.187017396627 -53.447332864357 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 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 -682.0204 -681.6890 -681.4928 -532.4243 -531.7761 -531.6900 -531.0527 -531.0458 -530.4139 -192.1084 -35.7031 -34.4941 -34.2763 -32.7792 -32.1783 -31.5992 -31.0079 -30.8485 -30.1630 -18.0744 -17.9101 -17.4779 -17.4292 -17.2341 -17.1376 -16.5670 -16.5500 -16.0779 -15.2927 -15.1204 -14.0137 -13.7815 -13.3624 -13.0445 -12.9844 -12.9139 -12.7637 -12.3819 -12.1874 -12.0391 -11.6066 -11.4349 -11.2664 -11.0105 -10.7803 -10.3165 2.8871 3.3365 3.8555 4.3104 4.4945 5.5006 6.0389 6.1476 6.4956 6.7505 7.2971 8.2119 8.9186 9.2871 9.6797 9.7483 10.3823 12.1491 12.9803 13.5700 14.8769 20.6502 20.8720 21.3320 22.3426 22.9414 23.1480 23.7821 24.1463 24.2572 24.5649 25.4424 25.5968 25.6778 26.1967 26.5060 27.1832 27.6708 27.7754 28.3379 28.7290 29.3990 30.0131 30.4953 30.8375 31.2371 31.2853 31.4674 31.7389 31.9113 32.3284 32.4847 32.5545 32.8627 33.6033 34.0537 34.2009 34.6190 35.1930 35.8104 35.9895 36.6013 37.2591 38.1287 38.3944 39.5601 39.9229 41.1001 42.2687 44.8560 45.6483 45.8536 46.2982 46.5345 46.6057 46.8156 46.9559 47.2018 47.4071 47.4899 47.7870 47.8511 47.8609 48.0606 48.4732 48.6691 48.8377 48.9285 49.2289 49.6341 49.7767 50.4667 51.4516 52.2837 52.4058 52.6351 54.3555 56.7218 62.9056 64.4922 64.7161 65.0067 65.5321 66.1034 67.1940 67.8127 70.3134 71.5242 72.0655 72.1679 72.8769 73.8684 75.2948 77.6364 79.1055 79.3878 83.3056 86.8241 88.8544 88.9174 270.8028 687.5438 688.3593 690.8524 694.1752 696.1714 697.8931 889.6707 890.7298 898.7531 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704387 -0.401049 -0.432352 -0.407192 -0.760099 0.531068 0.531367 0.504791 0.487050 0.486572 -0.837622 0.525544 -0.899872 0.511703 0.537779 0.511252 -0.856506 0.487172 -0.841409 0.506810 -0.859398 0.481664 0.488340 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2956 9.4010 9.4324 9.4072 8.7601 0.4689 0.4686 0.4952 0.5130 0.5134 8.8376 0.4745 8.8999 0.4883 0.4622 0.4887 8.8565 0.5128 8.8414 0.4932 8.8594 0.5183 0.5117 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7044 -0.4010 -0.4324 -0.4072 -0.7601 0.5311 0.5314 0.5048 0.4870 0.4866 -0.8376 0.5255 -0.8999 0.5117 0.5378 0.5113 -0.8565 0.4872 -0.8414 0.5068 -0.8594 0.4817 0.4883 3.6514 0.9982 0.9763 0.9899 1.8890 0.7408 0.7400 0.7414 0.7477 0.7482 1.7878 0.7139 1.6941 0.7654 0.7196 0.7650 1.7248 0.7475 1.7655 0.7302 1.7220 0.7624 0.7424 3.6514 0.9982 0.9763 0.9899 1.8890 0.7408 0.7400 0.7414 0.7477 0.7482 1.7878 0.7139 1.6941 0.7654 0.7196 0.7650 1.7248 0.7475 1.7655 0.7302 1.7220 0.7624 0.7424 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9639 0.7868 0.9047 0.9153 0.1462 0.2040 0.7317 0.5300 0.5898 0.7142 0.7483 0.7492 0.7122 0.4346 0.5497 0.5516 0.2141 0.2861 0.2131 0.7481 0.7296 0.7376 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007671762 -782.099137190582 -8.14700 7.49815 -0.64884 2.53073 -2.91276 -0.38203 5.93967 -5.27670 0.66297 1.00323 2.55000 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.6011,.0925,-.7621;1.8715,.3157,-1.2862;.2774,-1.2918,-1.0074;.6091,.3005,.6203;-.4004,.956,-1.3468;-1.7313,1.1892,-.6958;1.4052,-2.3603,-.6824;2.4704,-.9369,1.6786;-3.3291,4.0614,.9398;-2.7476,-.7198,1.9382;2.1686,-2.9126,-.3511;2.813,-2.9746,-1.0755;-2.6208,1.3608,-.2089;-2.7193,2.3673,-.064;2.6247,-2.3387,.474;-2.5501,.8991,.7008;-2.8458,3.8847,.124;-3.4147,4.229,-.5738;3.1116,-1.6377,1.4904;3.9108,-1.1763,1.1988;-2.348,.1536,2.0248;-1.3981,-.017,2.0535;-.4898,.8508,-2.3016; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.8002756456 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 2.027e-02 Time for diagonalization 0.005 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 0.016 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.6011,.0925,-.7621;1.8715,.3157,-1.2862;.2774,-1.2918,-1.0074;.6091,.3005,.6203;-.4004,.956,-1.3468;-1.7313,1.1892,-.6958;1.4052,-2.3603,-.6824;2.4704,-.9369,1.6786;-3.3291,4.0614,.9398;-2.7476,-.7198,1.9382;2.1686,-2.9126,-.3511;2.813,-2.9746,-1.0755;-2.6208,1.3608,-.2089;-2.7193,2.3673,-.064;2.6247,-2.3387,.474;-2.5501,.8991,.7008;-2.8458,3.8847,.124;-3.4147,4.229,-.5738;3.1116,-1.6377,1.4904;3.9108,-1.1763,1.1988;-2.348,.1536,2.0248;-1.3981,-.017,2.0535;-.4898,.8508,-2.3016; 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 1640 GEPOL Volume 1056.3629 GEPOL Surface-area 798.6143 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16206422 659.80027565 -1441.96233986 -2385.28945267 943.32711280 -0.14869045 -1559.38041866 777.21835444 2.00636077 46.000009699984 46.000009699984 92.000019399968 -49.260334065730 -4.186999119482 -53.447333185213 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 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 -682.0412 -681.6929 -681.4976 -532.4357 -531.7464 -531.6932 -531.0570 -531.0341 -530.4183 -192.1151 -35.7174 -34.5112 -34.2867 -32.7806 -32.1790 -31.5763 -31.0053 -30.8474 -30.1626 -18.0899 -17.8988 -17.4825 -17.4344 -17.2357 -17.1187 -16.5752 -16.5444 -16.0877 -15.3006 -15.1299 -14.0188 -13.7713 -13.3562 -13.0534 -12.9858 -12.9167 -12.7675 -12.3811 -12.1932 -12.0466 -11.6151 -11.4189 -11.2716 -11.0090 -10.7810 -10.3188 2.8881 3.3340 3.8553 4.3118 4.4917 5.5064 6.0449 6.1383 6.4988 6.7455 7.2994 8.2035 8.9094 9.2855 9.6761 9.7394 10.3849 12.1390 12.9643 13.5769 14.8801 20.6721 20.8950 21.3219 22.3564 22.9300 23.1187 23.7754 24.1317 24.2565 24.5666 25.4666 25.6012 25.6788 26.2006 26.5040 27.1983 27.6592 27.7768 28.3605 28.6982 29.3980 30.0093 30.4967 30.8489 31.2255 31.2841 31.4642 31.7376 31.9117 32.3175 32.4744 32.5548 32.8672 33.5922 34.0461 34.1955 34.6323 35.2060 35.8280 36.0034 36.5929 37.2593 38.1152 38.3333 39.5039 39.8839 41.0385 42.3374 44.8606 45.6342 45.8525 46.3042 46.5429 46.6168 46.8347 46.9297 47.1978 47.4214 47.4900 47.7877 47.8438 47.8697 48.0542 48.5108 48.6569 48.8223 48.9325 49.2204 49.6164 49.7847 50.4536 51.4501 52.2885 52.3955 52.6436 54.3739 56.7086 62.8746 64.5070 64.7119 65.0015 65.5617 66.0288 67.2430 67.8160 70.3008 71.5714 72.0867 72.1727 72.8948 73.8590 75.4379 77.6235 79.0940 79.3899 83.3062 86.7969 88.8519 88.9303 270.7908 687.5354 688.3549 690.8305 694.1732 696.1717 697.8958 889.6754 890.7544 898.7572 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704295 -0.400277 -0.433075 -0.405810 -0.760261 0.531257 0.532133 0.504195 0.486720 0.486786 -0.837017 0.525745 -0.900113 0.511541 0.537211 0.511522 -0.856764 0.486853 -0.842146 0.506027 -0.859177 0.482027 0.488328 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2957 9.4003 9.4331 9.4058 8.7603 0.4687 0.4679 0.4958 0.5133 0.5132 8.8370 0.4743 8.9001 0.4885 0.4628 0.4885 8.8568 0.5131 8.8421 0.4940 8.8592 0.5180 0.5117 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7043 -0.4003 -0.4331 -0.4058 -0.7603 0.5313 0.5321 0.5042 0.4867 0.4868 -0.8370 0.5257 -0.9001 0.5115 0.5372 0.5115 -0.8568 0.4869 -0.8421 0.5060 -0.8592 0.4820 0.4883 3.6514 0.9992 0.9751 0.9914 1.8889 0.7406 0.7390 0.7415 0.7481 0.7480 1.7892 0.7136 1.6936 0.7659 0.7208 0.7646 1.7242 0.7478 1.7640 0.7310 1.7224 0.7617 0.7424 3.6514 0.9992 0.9751 0.9914 1.8889 0.7406 0.7390 0.7415 0.7481 0.7480 1.7892 0.7136 1.6936 0.7659 0.7208 0.7646 1.7242 0.7478 1.7640 0.7310 1.7224 0.7617 0.7424 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9651 0.7830 0.9082 0.9144 0.1484 0.2049 0.7316 0.5289 0.5867 0.7155 0.7486 0.7489 0.7120 0.4391 0.5513 0.5507 0.2130 0.2829 0.2135 0.7484 0.7303 0.7378 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007665104 -782.099177056355 -8.22398 7.53493 -0.68906 2.47015 -2.89497 -0.42482 5.95064 -5.28782 0.66282 1.04623 2.65931 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.6082,.0996,-.7607;1.8768,.3155,-1.2919;.2786,-1.2859,-.9964;.6212,.3154,.6195;-.3932,.9626,-1.3478;-1.7246,1.196,-.698;1.3977,-2.359,-.6735;2.4873,-.9372,1.6805;-3.3364,4.0555,.9455;-2.75,-.7192,1.9305;2.1571,-2.9185,-.3431;2.8021,-2.9805,-1.0665;-2.6167,1.3644,-.2146;-2.7165,2.3693,-.0618;2.6185,-2.3488,.4774;-2.5515,.8942,.6918;-2.8581,3.886,.1254;-3.4355,4.2278,-.5673;3.1231,-1.6414,1.4892;3.9201,-1.185,1.1854;-2.3491,.1535,2.016;-1.3998,-.0182,2.0482;-.4909,.8487,-2.3003; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.5406336624 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 2.027e-02 Time for diagonalization 0.007 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 0.017 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.6082,.0996,-.7607;1.8768,.3155,-1.2919;.2786,-1.2859,-.9964;.6212,.3154,.6195;-.3932,.9626,-1.3478;-1.7246,1.196,-.698;1.3977,-2.359,-.6735;2.4873,-.9372,1.6805;-3.3364,4.0555,.9455;-2.75,-.7192,1.9305;2.1571,-2.9185,-.3431;2.8021,-2.9805,-1.0665;-2.6167,1.3644,-.2146;-2.7165,2.3693,-.0618;2.6185,-2.3488,.4774;-2.5515,.8942,.6918;-2.8581,3.886,.1254;-3.4355,4.2278,-.5673;3.1231,-1.6414,1.4892;3.9201,-1.185,1.1854;-2.3491,.1535,2.016;-1.3998,-.0182,2.0482;-.4909,.8487,-2.3003; 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 1638 GEPOL Volume 1056.9148 GEPOL Surface-area 799.1978 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16198343 659.54063366 -1441.70261710 -2384.75849947 943.05588237 -0.14891918 -1559.38224093 777.22025749 2.00635821 46.000008466920 46.000008466920 92.000016933839 -49.260628836921 -4.186969152203 -53.447597989124 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 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 -682.0466 -681.6930 -681.5006 -532.4530 -531.7217 -531.6914 -531.0598 -531.0324 -530.4145 -192.1183 -35.7200 -34.5146 -34.2914 -32.8000 -32.1753 -31.5630 -31.0075 -30.8475 -30.1607 -18.1056 -17.8946 -17.4835 -17.4346 -17.2327 -17.1046 -16.5838 -16.5429 -16.0899 -15.3026 -15.1326 -14.0246 -13.7706 -13.3542 -13.0552 -12.9941 -12.9169 -12.7686 -12.3806 -12.1932 -12.0488 -11.6181 -11.4070 -11.2709 -11.0090 -10.7824 -10.3168 2.8877 3.3320 3.8543 4.3153 4.4956 5.5119 6.0439 6.1338 6.4975 6.7483 7.2998 8.1995 8.9066 9.2743 9.6803 9.7428 10.3815 12.1333 12.9529 13.5871 14.8799 20.6915 20.9136 21.2934 22.3456 22.9242 23.1222 23.7779 24.1295 24.2483 24.5513 25.4882 25.6108 25.6843 26.1990 26.5061 27.2136 27.6623 27.7958 28.3858 28.6858 29.4090 30.0143 30.5086 30.8521 31.2040 31.2831 31.4640 31.7391 31.9127 32.3157 32.4760 32.5551 32.8671 33.5814 34.0413 34.1921 34.6527 35.2021 35.8276 36.0194 36.5886 37.2554 38.0989 38.3128 39.4818 39.8609 40.9974 42.3639 44.8629 45.6263 45.8393 46.3052 46.5423 46.6214 46.8465 46.9172 47.1898 47.4271 47.4884 47.7753 47.8402 47.8722 48.0463 48.5214 48.6620 48.8011 48.9338 49.1946 49.5940 49.7825 50.4349 51.4488 52.2867 52.3855 52.6320 54.3903 56.6981 62.8443 64.5192 64.7154 64.9997 65.5750 66.0046 67.2610 67.7961 70.2834 71.6147 72.0815 72.1764 72.9170 73.8801 75.4666 77.6470 79.0908 79.3744 83.3057 86.7797 88.8381 88.9418 270.7721 687.5316 688.3511 690.8321 694.1749 696.1406 697.9023 889.6748 890.7690 898.7545 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704486 -0.400010 -0.433640 -0.405084 -0.760481 0.531122 0.532517 0.503669 0.486659 0.486930 -0.835807 0.526042 -0.900491 0.511542 0.536717 0.511616 -0.856858 0.486838 -0.842657 0.505364 -0.858964 0.482292 0.488199 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2955 9.4000 9.4336 9.4051 8.7605 0.4689 0.4675 0.4963 0.5133 0.5131 8.8358 0.4740 8.9005 0.4885 0.4633 0.4884 8.8569 0.5132 8.8427 0.4946 8.8590 0.5177 0.5118 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7045 -0.4000 -0.4336 -0.4051 -0.7605 0.5311 0.5325 0.5037 0.4867 0.4869 -0.8358 0.5260 -0.9005 0.5115 0.5367 0.5116 -0.8569 0.4868 -0.8427 0.5054 -0.8590 0.4823 0.4882 3.6511 0.9996 0.9743 0.9922 1.8886 0.7407 0.7387 0.7417 0.7481 0.7479 1.7913 0.7133 1.6929 0.7659 0.7219 0.7645 1.7239 0.7478 1.7630 0.7316 1.7229 0.7613 0.7425 3.6511 0.9996 0.9743 0.9922 1.8886 0.7407 0.7387 0.7417 0.7481 0.7479 1.7913 0.7133 1.6929 0.7659 0.7219 0.7645 1.7239 0.7478 1.7630 0.7316 1.7229 0.7613 0.7425 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9655 0.7812 0.9104 0.9134 0.1492 0.2054 0.7317 0.5285 0.5856 0.7166 0.7486 0.7488 0.7118 0.4428 0.5515 0.5501 0.2127 0.2805 0.2140 0.7484 0.7310 0.7379 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007660071 -782.099203471303 -8.28729 7.56675 -0.72054 2.39457 -2.86797 -0.47340 5.94721 -5.27773 0.66948 1.09155 2.77450 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.6128,.1063,-.7583;1.8798,.3163,-1.2959;.2788,-1.2801,-.9852;.6312,.3289,.6208;-.3892,.9681,-1.3471;-1.7219,1.2008,-.7;1.3941,-2.3597,-.6652;2.5011,-.937,1.6818;-3.3388,4.0471,.9509;-2.7506,-.7195,1.9218;2.1492,-2.9241,-.3364;2.7923,-2.9886,-1.0613;-2.6162,1.3663,-.2194;-2.721,2.3712,-.0673;2.6156,-2.3568,.4789;-2.5511,.8968,.6873;-2.8665,3.8843,.126;-3.4507,4.2274,-.5605;3.1323,-1.6446,1.4884;3.9277,-1.1923,1.1749;-2.3496,.1533,2.0085;-1.4006,-.0182,2.0429;-.4902,.8492,-2.2979; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.3291968398 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 2.027e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.022 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.6128,.1063,-.7583;1.8798,.3163,-1.2959;.2788,-1.2801,-.9852;.6312,.3289,.6208;-.3892,.9681,-1.3471;-1.7219,1.2008,-.7;1.3941,-2.3597,-.6652;2.5011,-.937,1.6818;-3.3388,4.0471,.9509;-2.7506,-.7195,1.9218;2.1492,-2.9241,-.3364;2.7923,-2.9886,-1.0613;-2.6162,1.3663,-.2194;-2.721,2.3712,-.0673;2.6156,-2.3568,.4789;-2.5511,.8968,.6873;-2.8665,3.8843,.126;-3.4507,4.2274,-.5605;3.1323,-1.6446,1.4884;3.9277,-1.1923,1.1749;-2.3496,.1533,2.0085;-1.4006,-.0182,2.0429;-.4902,.8492,-2.2979; 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 1639 GEPOL Volume 1057.4003 GEPOL Surface-area 799.5752 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16190907 659.32919684 -1441.49110591 -2384.33646648 942.84536057 -0.14918441 -1559.38392968 777.22202061 2.00635583 46.000007579534 46.000007579534 92.000015159069 -49.260865154899 -4.186924203976 -53.447789358875 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 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 -682.0424 -681.6903 -681.5010 -532.4734 -531.7061 -531.6846 -531.0625 -531.0360 -530.4104 -192.1192 -35.7143 -34.5091 -34.2902 -32.8264 -32.1711 -31.5517 -31.0098 -30.8478 -30.1621 -18.1194 -17.9007 -17.4832 -17.4341 -17.2292 -17.0889 -16.5858 -16.5465 -16.0870 -15.2997 -15.1297 -14.0272 -13.7735 -13.3545 -13.0528 -13.0042 -12.9161 -12.7675 -12.3776 -12.1895 -12.0467 -11.6166 -11.4006 -11.2690 -11.0107 -10.7836 -10.3153 2.8856 3.3293 3.8529 4.3145 4.4998 5.5130 6.0412 6.1274 6.4956 6.7567 7.3001 8.1979 8.9044 9.2655 9.6932 9.7483 10.3810 12.1299 12.9497 13.5916 14.8749 20.7012 20.9114 21.2813 22.3502 22.9226 23.1326 23.7791 24.1230 24.2511 24.5449 25.5018 25.6124 25.6852 26.1940 26.5068 27.2216 27.6639 27.8041 28.3992 28.6863 29.4165 30.0166 30.5236 30.8517 31.1910 31.2814 31.4638 31.7396 31.9188 32.3205 32.4810 32.5553 32.8679 33.5760 34.0372 34.1897 34.6671 35.2048 35.8340 36.0262 36.5824 37.2451 38.0818 38.2983 39.4636 39.8398 40.9782 42.3688 44.8616 45.6197 45.8197 46.3046 46.5458 46.6185 46.8505 46.9166 47.1821 47.4262 47.4885 47.7748 47.8372 47.8677 48.0435 48.5206 48.6618 48.7857 48.9330 49.1729 49.5798 49.7771 50.4193 51.4462 52.2802 52.3784 52.6196 54.4059 56.6910 62.8285 64.5192 64.7113 64.9992 65.5713 66.0057 67.2652 67.7702 70.2705 71.6298 72.0767 72.1736 72.9351 73.9054 75.4506 77.6990 79.1044 79.3468 83.3086 86.7658 88.8239 88.9399 270.7508 687.5329 688.3405 690.8452 694.1768 696.1108 697.9193 889.6706 890.7741 898.7454 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704866 -0.400121 -0.434072 -0.405072 -0.760538 0.530938 0.532639 0.503278 0.486760 0.487040 -0.834518 0.526504 -0.900893 0.511599 0.536409 0.511620 -0.856763 0.486979 -0.843129 0.504851 -0.858958 0.482458 0.488125 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2951 9.4001 9.4341 9.4051 8.7605 0.4691 0.4674 0.4967 0.5132 0.5130 8.8345 0.4735 8.9009 0.4884 0.4636 0.4884 8.8568 0.5130 8.8431 0.4951 8.8590 0.5175 0.5119 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7049 -0.4001 -0.4341 -0.4051 -0.7605 0.5309 0.5326 0.5033 0.4868 0.4870 -0.8345 0.5265 -0.9009 0.5116 0.5364 0.5116 -0.8568 0.4870 -0.8431 0.5049 -0.8590 0.4825 0.4881 3.6507 0.9995 0.9737 0.9922 1.8885 0.7409 0.7387 0.7419 0.7480 0.7478 1.7934 0.7128 1.6923 0.7658 0.7228 0.7644 1.7241 0.7477 1.7621 0.7320 1.7228 0.7610 0.7425 3.6507 0.9995 0.9737 0.9922 1.8885 0.7409 0.7387 0.7419 0.7480 0.7478 1.7934 0.7128 1.6923 0.7658 0.7228 0.7644 1.7241 0.7477 1.7621 0.7320 1.7228 0.7610 0.7425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9654 0.7807 0.9113 0.9131 0.1493 0.2055 0.7318 0.5285 0.5856 0.7173 0.7485 0.7487 0.7114 0.4456 0.5509 0.5500 0.2131 0.2786 0.2140 0.7483 0.7314 0.7379 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007656377 -782.099221536192 -8.32818 7.58869 -0.73949 2.33036 -2.83569 -0.50533 5.92722 -5.26350 0.66372 1.11478 2.83354 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.6128,.1063,-.7583;1.8798,.3163,-1.2959;.2788,-1.2801,-.9852;.6312,.3289,.6208;-.3892,.9681,-1.3471;-1.7219,1.2008,-.7;1.3941,-2.3597,-.6652;2.5011,-.937,1.6818;-3.3388,4.0471,.9509;-2.7506,-.7195,1.9218;2.1492,-2.9241,-.3364;2.7923,-2.9886,-1.0613;-2.6162,1.3663,-.2194;-2.721,2.3712,-.0673;2.6156,-2.3568,.4789;-2.5511,.8968,.6873;-2.8665,3.8843,.126;-3.4507,4.2274,-.5605;3.1323,-1.6446,1.4884;3.9277,-1.1923,1.1749;-2.3496,.1533,2.0085;-1.4006,-.0182,2.0429;-.4902,.8492,-2.2979; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.3291968398 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 2.027e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.6128,.1063,-.7583;1.8798,.3163,-1.2959;.2788,-1.2801,-.9852;.6312,.3289,.6208;-.3892,.9681,-1.3471;-1.7219,1.2008,-.7;1.3941,-2.3597,-.6652;2.5011,-.937,1.6818;-3.3388,4.0471,.9509;-2.7506,-.7195,1.9218;2.1492,-2.9241,-.3364;2.7923,-2.9886,-1.0613;-2.6162,1.3663,-.2194;-2.721,2.3712,-.0673;2.6156,-2.3568,.4789;-2.5511,.8968,.6873;-2.8665,3.8843,.126;-3.4507,4.2274,-.5605;3.1323,-1.6446,1.4884;3.9277,-1.1923,1.1749;-2.3496,.1533,2.0085;-1.4006,-.0182,2.0429;-.4902,.8492,-2.2979; 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 1639 GEPOL Volume 1057.4003 GEPOL Surface-area 799.5752 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16191397 659.32919684 -1441.49111081 -2384.33671358 942.84560277 -0.14918410 -1559.38420972 777.22229575 2.00635548 46.000007580014 46.000007580014 92.000015160029 -49.260874102301 -4.186924568532 -53.447798670833 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 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 -682.0391 -681.6870 -681.5021 -532.4920 -531.6934 -531.6811 -531.0647 -531.0365 -530.4137 -192.1181 -35.7133 -34.5078 -34.2899 -32.8317 -32.1701 -31.5485 -31.0103 -30.8481 -30.1631 -18.1231 -17.9038 -17.4825 -17.4342 -17.2293 -17.0852 -16.5864 -16.5466 -16.0867 -15.2995 -15.1291 -14.0284 -13.7737 -13.3530 -13.0521 -13.0062 -12.9163 -12.7670 -12.3772 -12.1888 -12.0458 -11.6160 -11.3989 -11.2692 -11.0110 -10.7840 -10.3161 2.8857 3.3292 3.8528 4.3140 4.4994 5.5138 6.0411 6.1277 6.4946 6.7568 7.3001 8.1979 8.9040 9.2652 9.6931 9.7484 10.3810 12.1305 12.9498 13.5920 14.8754 20.7007 20.9115 21.2805 22.3503 22.9223 23.1316 23.7790 24.1223 24.2506 24.5448 25.5037 25.6127 25.6853 26.1940 26.5067 27.2218 27.6641 27.8040 28.3977 28.6866 29.4163 30.0161 30.5235 30.8521 31.1901 31.2817 31.4648 31.7400 31.9188 32.3205 32.4805 32.5547 32.8682 33.5764 34.0374 34.1897 34.6665 35.2050 35.8343 36.0265 36.5828 37.2457 38.0818 38.2981 39.4639 39.8402 40.9781 42.3684 44.8615 45.6183 45.8159 46.3051 46.5466 46.6187 46.8519 46.9182 47.1814 47.4267 47.4882 47.7744 47.8369 47.8675 48.0442 48.5205 48.6614 48.7858 48.9329 49.1726 49.5790 49.7775 50.4195 51.4461 52.2802 52.3784 52.6194 54.4059 56.6912 62.8286 64.5221 64.7110 64.9990 65.5717 66.0059 67.2645 67.7673 70.2708 71.6327 72.0765 72.1732 72.9352 73.9054 75.4478 77.6995 79.1046 79.3450 83.3086 86.7664 88.8244 88.9408 270.7517 687.5324 688.3424 690.8441 694.1742 696.1039 697.9214 889.6733 890.7747 898.7469 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704877 -0.400139 -0.434037 -0.405051 -0.760600 0.530926 0.532713 0.503204 0.486771 0.487048 -0.834784 0.526598 -0.900841 0.511591 0.536438 0.511612 -0.856774 0.486976 -0.842935 0.504780 -0.858989 0.482470 0.488144 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2951 9.4001 9.4340 9.4051 8.7606 0.4691 0.4673 0.4968 0.5132 0.5130 8.8348 0.4734 8.9008 0.4884 0.4636 0.4884 8.8568 0.5130 8.8429 0.4952 8.8590 0.5175 0.5119 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7049 -0.4001 -0.4340 -0.4051 -0.7606 0.5309 0.5327 0.5032 0.4868 0.4870 -0.8348 0.5266 -0.9008 0.5116 0.5364 0.5116 -0.8568 0.4870 -0.8429 0.5048 -0.8590 0.4825 0.4881 3.6506 0.9995 0.9737 0.9922 1.8884 0.7409 0.7386 0.7419 0.7480 0.7478 1.7930 0.7128 1.6924 0.7658 0.7227 0.7644 1.7241 0.7477 1.7624 0.7321 1.7228 0.7610 0.7425 3.6506 0.9995 0.9737 0.9922 1.8884 0.7409 0.7386 0.7419 0.7480 0.7478 1.7930 0.7128 1.6924 0.7658 0.7227 0.7644 1.7241 0.7477 1.7624 0.7321 1.7228 0.7610 0.7425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9654 0.7807 0.9113 0.9130 0.1493 0.2055 0.7318 0.5286 0.5855 0.7174 0.7485 0.7487 0.7113 0.4455 0.5509 0.5500 0.2131 0.2787 0.2139 0.7483 0.7315 0.7379 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007656377 -782.099226431152 -8.32818 7.58868 -0.73949 2.33036 -2.83569 -0.50533 5.92722 -5.26350 0.66372 1.11478 2.83354