Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.0162,-1.31,1.4454;-.3216,-1.5099,.097;-1.0891,-1.7659,2.234;1.1204,-2.0852,1.771;.2254,.1093,1.6541;.3924,.3218,2.5792;-2.6425,.8929,.7869;2.2925,-.9654,-1.691;-1.9562,1.5975,.764;-1.6135,1.8828,-.6153;1.9986,1.5476,.1562;1.3809,1.0391,.7259;-1.1631,1.1545,1.1305;2.8016,1.672,.6725;2.074,-.0995,-2.0899;2.1208,.5207,-1.3374;.8256,3.4658,-1.3339;1.2965,3.4207,-2.1744;1.3163,2.8509,-.741;-3.6457,-.5513,.9052;-3.5066,-.9529,.0406;-3.0738,-1.0635,1.4894;-.5266,-.069,-2.6131;-.8823,-.7477,-2.0281;.457,-.0971,-2.4472;-1.3154,2.1,-1.5958;-.4818,2.69,-1.5257;-1.0082,1.2109,-2.0297;2.7253,-2.5007,-.8132;2.1603,-3.1631,-1.2232;2.3322,-2.3692,.0577; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.0471932753 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 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.0162,-1.31,1.4454;-.3216,-1.5099,.097;-1.0891,-1.7659,2.234;1.1204,-2.0852,1.771;.2254,.1093,1.6541;.3924,.3218,2.5792;-2.6425,.8929,.7869;2.2925,-.9654,-1.691;-1.9562,1.5975,.764;-1.6135,1.8828,-.6153;1.9986,1.5476,.1562;1.3809,1.0391,.7259;-1.1631,1.1545,1.1305;2.8016,1.672,.6725;2.074,-.0995,-2.0899;2.1208,.5207,-1.3374;.8256,3.4658,-1.3339;1.2965,3.4207,-2.1744;1.3163,2.8509,-.741;-3.6457,-.5513,.9052;-3.5066,-.9529,.0406;-3.0738,-1.0635,1.4894;-.5266,-.069,-2.6131;-.8823,-.7477,-2.0281;.457,-.0971,-2.4472;-1.3154,2.1,-1.5958;-.4818,2.69,-1.5257;-1.0082,1.2109,-2.0297;2.7253,-2.5007,-.8132;2.1603,-3.1631,-1.2232;2.3322,-2.3692,.0577; 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 2192 GEPOL Volume 1375.1186 GEPOL Surface-area 1007.7194 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -1010.60801308 1085.04719328 -2095.65520636 -3561.82209848 1466.16689212 -0.08337624 -2014.92244107 1004.31442799 2.00626655 61.000022262331 61.000022262331 122.000044524661 -64.261498887566 -5.531558423657 -69.793057311224 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4357 -681.4271 -681.4121 -531.2638 -530.5454 -530.5308 -530.5143 -530.4133 -530.4115 -530.3454 -530.2403 -529.9083 -191.8116 -35.3994 -34.1111 -34.0423 -31.7733 -30.6577 -30.6185 -30.4892 -30.3451 -30.3057 -30.0372 -29.8169 -29.6415 -17.1869 -16.9998 -16.9345 -16.4401 -16.2690 -16.1592 -16.1067 -16.0681 -16.0498 -15.7347 -15.7142 -15.0282 -14.9040 -13.5523 -13.4214 -13.1116 -12.8912 -12.8049 -12.6369 -12.5379 -12.4980 -12.3677 -12.1566 -11.9760 -11.7776 -11.6835 -11.3478 -10.9634 -10.4689 -10.4022 -10.3208 -10.2914 -10.2613 -10.2009 -9.9889 -9.8637 2.6991 3.6324 3.9890 4.2844 4.9499 5.1057 6.0241 6.2364 6.3869 6.6504 7.4320 7.8338 8.1060 8.1475 8.7717 9.1095 9.3533 9.4618 9.6520 10.1508 10.5491 11.0227 12.6653 13.3619 14.1765 15.2973 20.7531 21.0918 22.3174 22.8723 23.1715 23.3590 23.4709 23.9586 24.2052 24.2930 25.0140 25.5120 25.8088 26.0870 26.1709 26.3313 26.5276 26.8139 26.9079 27.4121 27.8587 27.9393 28.2086 28.4978 28.7219 29.3238 29.6676 29.8625 30.4105 30.6528 30.8571 31.3249 31.5375 31.8556 31.9564 32.1752 32.3235 32.4005 32.6417 32.8171 32.9948 33.1940 33.5137 33.8935 34.1899 34.4650 35.0308 35.3628 35.7000 36.1388 36.6222 36.9490 37.1858 37.4240 37.8824 38.1379 38.8786 40.4419 40.8047 41.3806 41.6033 42.6386 45.2380 46.5511 46.7976 46.9606 46.9879 47.4841 47.7341 47.7591 47.9481 47.9523 48.0075 48.1597 48.2222 48.2742 48.3653 48.3945 48.4436 48.4637 48.5242 48.7326 48.8322 48.9326 49.0259 49.1769 49.2929 49.3587 49.5635 49.6921 49.9421 50.1671 50.6839 51.6265 52.0043 52.8054 52.9864 53.2626 53.6859 54.0243 54.5874 55.2071 56.5007 56.9505 62.9464 65.2798 66.0813 66.3218 67.3411 67.6370 68.2050 68.5622 69.0915 70.1104 70.7800 71.7571 72.5558 72.9506 73.2655 73.2848 74.2528 74.8283 75.1242 75.8325 75.8627 78.5881 79.4261 84.9205 87.5149 89.0638 89.2200 270.8210 688.5956 688.9657 690.1575 691.7540 693.8292 695.4752 695.9403 696.7393 698.6470 890.6783 891.2326 899.1958 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.691029 -0.410240 -0.414214 -0.418703 -0.760943 0.481697 0.467985 0.453066 -0.935919 0.504502 -0.896252 0.491122 0.481259 0.475372 -0.943386 0.458833 -0.900218 0.472726 0.480079 -0.875679 0.470185 0.469519 -0.914413 0.465617 0.471810 -0.913013 0.498777 0.501010 -0.886529 0.466669 0.468252 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3090 9.4102 9.4142 9.4187 8.7609 0.5183 0.5320 0.5469 8.9359 0.4955 8.8963 0.5089 0.5187 0.5246 8.9434 0.5412 8.9002 0.5273 0.5199 8.8757 0.5298 0.5305 8.9144 0.5344 0.5282 8.9130 0.5012 0.4990 8.8865 0.5333 0.5317 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6910 -0.4102 -0.4142 -0.4187 -0.7609 0.4817 0.4680 0.4531 -0.9359 0.5045 -0.8963 0.4911 0.4813 0.4754 -0.9434 0.4588 -0.9002 0.4727 0.4801 -0.8757 0.4702 0.4695 -0.9144 0.4656 0.4718 -0.9130 0.4988 0.5010 -0.8865 0.4667 0.4683 3.6790 0.9883 0.9869 0.9830 1.9018 0.7481 0.8065 0.8202 1.6352 0.7702 1.7003 0.7776 0.7887 0.7598 1.6059 0.8106 1.6714 0.7614 0.7913 1.6805 0.7641 0.7814 1.6516 0.7797 0.8068 1.6656 0.7796 0.7762 1.6605 0.7668 0.7886 3.6790 0.9883 0.9869 0.9830 1.9018 0.7481 0.8065 0.8202 1.6352 0.7702 1.7003 0.7776 0.7887 0.7598 1.6059 0.8106 1.6714 0.7614 0.7913 1.6805 0.7641 0.7814 1.6516 0.7797 0.8068 1.6656 0.7796 0.7762 1.6605 0.7668 0.7886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9153 0.9090 0.8898 0.8627 0.7397 0.1332 0.1211 0.6566 0.1509 0.6832 0.1366 0.2543 0.6613 0.5150 0.6364 0.7575 0.1221 0.1384 0.6856 0.1877 0.7616 0.6497 0.2264 0.7639 0.7347 0.7495 0.6173 0.2415 0.5537 0.5325 0.7684 0.7245 0 1 0 2 0 3 0 4 4 5 4 11 4 12 6 8 6 19 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 15 10 18 14 15 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013313765 -1010.515122941832 2.15599 -1.20946 0.94653 14.88339 -13.85561 1.02778 -13.11653 12.96134 -0.15519 1.40582 3.57331 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.0136,-1.3083,1.4468;-.3231,-1.5078,.0983;-1.0839,-1.7671,2.2381;1.1248,-2.0817,1.7698;.2259,.1118,1.6544;.3937,.3245,2.5793;-2.6419,.891,.785;2.2923,-.9674,-1.6891;-1.9569,1.5972,.7636;-1.6139,1.884,-.6155;1.9996,1.5473,.155;1.3817,1.0392,.725;-1.1632,1.1555,1.1306;2.8019,1.672,.6719;2.0754,-.1014,-2.0887;2.1225,.5191,-1.3364;.824,3.4667,-1.3312;1.2944,3.4257,-2.1715;1.3162,2.8514,-.7404;-3.6449,-.5526,.9035;-3.5092,-.9543,.0386;-3.0729,-1.066,1.4861;-.5251,-.0685,-2.6142;-.8827,-.7479,-2.0312;.458,-.0975,-2.4466;-1.3154,2.0996,-1.5963;-.4818,2.6898,-1.526;-1.0084,1.21,-2.0291;2.7219,-2.5041,-.8126;2.1536,-3.1628,-1.2244;2.3285,-2.3711,.0582; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.0140876250 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 2.042e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.0136,-1.3083,1.4468;-.3231,-1.5078,.0983;-1.0839,-1.7671,2.2381;1.1248,-2.0817,1.7698;.2259,.1118,1.6544;.3937,.3245,2.5793;-2.6419,.891,.785;2.2923,-.9674,-1.6891;-1.9569,1.5972,.7636;-1.6139,1.884,-.6155;1.9996,1.5473,.155;1.3817,1.0392,.725;-1.1632,1.1555,1.1306;2.8019,1.672,.6719;2.0754,-.1014,-2.0887;2.1225,.5191,-1.3364;.824,3.4667,-1.3312;1.2944,3.4257,-2.1715;1.3162,2.8514,-.7404;-3.6449,-.5526,.9035;-3.5092,-.9543,.0386;-3.0729,-1.066,1.4861;-.5251,-.0685,-2.6142;-.8827,-.7479,-2.0312;.458,-.0975,-2.4466;-1.3154,2.0996,-1.5963;-.4818,2.6898,-1.526;-1.0084,1.21,-2.0291;2.7219,-2.5041,-.8126;2.1536,-3.1628,-1.2244;2.3285,-2.3711,.0582; 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 2194 GEPOL Volume 1375.1656 GEPOL Surface-area 1007.8144 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60803645 1085.01408762 -2095.62212408 -3561.75851182 1466.13638774 -0.08340049 -2014.92172622 1004.31368977 2.00626731 61.000026905534 61.000026905534 122.000053811069 -64.261366795210 -5.531534932407 -69.792901727617 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-16.1106 -16.0684 -16.0452 -15.7323 -15.7131 -15.0256 -14.8989 -13.5533 -13.4242 -13.1112 -12.8895 -12.8047 -12.6341 -12.5374 -12.4977 -12.3657 -12.1550 -11.9778 -11.7784 -11.6817 -11.3476 -10.9678 -10.4730 -10.4051 -10.3247 -10.2917 -10.2606 -10.1952 -9.9931 -9.8611 2.7000 3.6329 3.9902 4.2840 4.9487 5.1060 6.0251 6.2358 6.3878 6.6504 7.4323 7.8364 8.1004 8.1511 8.7733 9.1126 9.3517 9.4634 9.6497 10.1513 10.5494 11.0208 12.6575 13.3590 14.1732 15.2859 20.7533 21.0952 22.3175 22.8742 23.1679 23.3611 23.4720 23.9576 24.2065 24.2952 25.0197 25.5114 25.8081 26.0873 26.1716 26.3310 26.5251 26.8146 26.9078 27.4100 27.8570 27.9376 28.2036 28.4993 28.7201 29.3252 29.6634 29.8656 30.4128 30.6500 30.8660 31.3292 31.5363 31.8512 31.9575 32.1705 32.3328 32.3992 32.6440 32.8151 32.9930 33.1916 33.5164 33.8959 34.1937 34.4646 35.0303 35.3643 35.6977 36.1368 36.6225 36.9464 37.1886 37.4159 37.8792 38.1352 38.8673 40.4326 40.8027 41.3782 41.5915 42.6438 45.2279 46.5448 46.7869 46.9584 46.9856 47.4821 47.7311 47.7612 47.9445 47.9567 48.0025 48.1534 48.2212 48.2704 48.3636 48.3892 48.4471 48.4649 48.5228 48.7343 48.8272 48.9361 49.0249 49.1700 49.2832 49.3591 49.5579 49.6903 49.9416 50.1715 50.6772 51.6251 51.9963 52.8014 52.9816 53.2641 53.6838 54.0247 54.5917 55.2070 56.4936 56.9457 62.9323 65.2698 66.1006 66.3182 67.3317 67.6333 68.2184 68.5730 69.0993 70.1138 70.7910 71.7530 72.5637 72.9546 73.2594 73.2806 74.2536 74.8332 75.1269 75.8289 75.8633 78.5959 79.4268 84.9063 87.4998 89.0455 89.2156 270.7978 688.5893 688.9777 690.1514 691.7605 693.8269 695.4683 695.9494 696.7460 698.6543 890.6598 891.2294 899.1853 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.691786 -0.410850 -0.414501 -0.418516 -0.761030 0.481726 0.468019 0.452986 -0.935895 0.504461 -0.896282 0.491191 0.481206 0.475339 -0.943397 0.458819 -0.900345 0.472751 0.480164 -0.875639 0.470214 0.469619 -0.914445 0.465658 0.471834 -0.912964 0.498819 0.501010 -0.886593 0.466650 0.468204 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3082 9.4109 9.4145 9.4185 8.7610 0.5183 0.5320 0.5470 8.9359 0.4955 8.8963 0.5088 0.5188 0.5247 8.9434 0.5412 8.9003 0.5272 0.5198 8.8756 0.5298 0.5304 8.9144 0.5343 0.5282 8.9130 0.5012 0.4990 8.8866 0.5333 0.5318 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6918 -0.4109 -0.4145 -0.4185 -0.7610 0.4817 0.4680 0.4530 -0.9359 0.5045 -0.8963 0.4912 0.4812 0.4753 -0.9434 0.4588 -0.9003 0.4728 0.4802 -0.8756 0.4702 0.4696 -0.9144 0.4657 0.4718 -0.9130 0.4988 0.5010 -0.8866 0.4667 0.4682 3.6781 0.9875 0.9864 0.9835 1.9018 0.7481 0.8064 0.8203 1.6353 0.7702 1.7004 0.7775 0.7887 0.7599 1.6059 0.8106 1.6712 0.7614 0.7913 1.6805 0.7641 0.7812 1.6515 0.7796 0.8068 1.6657 0.7796 0.7762 1.6605 0.7668 0.7888 3.6781 0.9875 0.9864 0.9835 1.9018 0.7481 0.8064 0.8203 1.6353 0.7702 1.7004 0.7775 0.7887 0.7599 1.6059 0.8106 1.6712 0.7614 0.7913 1.6805 0.7641 0.7812 1.6515 0.7796 0.8068 1.6657 0.7796 0.7762 1.6605 0.7668 0.7888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9145 0.9089 0.8898 0.8626 0.7397 0.1333 0.1211 0.6565 0.1509 0.6831 0.1368 0.2544 0.6614 0.5150 0.6362 0.7575 0.1222 0.1384 0.6856 0.1877 0.7616 0.6497 0.2264 0.7639 0.7348 0.7496 0.6172 0.2414 0.5537 0.5325 0.7684 0.7242 0 1 0 2 0 3 0 4 4 5 4 11 4 12 6 8 6 19 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 15 10 18 14 15 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013312185 -1010.515171738237 2.12788 -1.19284 0.93504 14.87361 -13.84135 1.03226 -13.13157 12.97146 -0.16012 1.40197 3.56352 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.0079,-1.3033,1.4505;-.317,-1.5029,.0999;-1.0795,-1.7632,2.2407;1.1295,-2.0759,1.7769;.2307,.1177,1.6557;.3959,.3315,2.5808;-2.6422,.8886,.7848;2.2918,-.9719,-1.6876;-1.9578,1.5959,.7627;-1.6135,1.8791,-.6166;2.0021,1.5483,.152;1.385,1.04,.7232;-1.1637,1.1558,1.131;2.8043,1.6726,.6682;2.0765,-.1051,-2.0867;2.125,.5146,-1.3337;.8199,3.4709,-1.3255;1.2899,3.4327,-2.1652;1.3121,2.8557,-.7354;-3.6429,-.5578,.8978;-3.5085,-.9586,.0327;-3.0703,-1.0709,1.4795;-.5234,-.0685,-2.6166;-.883,-.7473,-2.0343;.4594,-.098,-2.4481;-1.3157,2.0988,-1.5968;-.4846,2.6923,-1.5227;-1.0054,1.212,-2.0328;2.7097,-2.5099,-.8154;2.1406,-3.1692,-1.2255;2.3207,-2.3778,.0577; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.0230081817 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 2.043e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.0079,-1.3033,1.4505;-.317,-1.5029,.0999;-1.0795,-1.7632,2.2407;1.1295,-2.0759,1.7769;.2307,.1177,1.6557;.3959,.3315,2.5808;-2.6422,.8886,.7848;2.2918,-.9719,-1.6876;-1.9578,1.5959,.7627;-1.6135,1.8791,-.6166;2.0021,1.5483,.152;1.385,1.04,.7232;-1.1637,1.1558,1.131;2.8043,1.6726,.6682;2.0765,-.1051,-2.0867;2.125,.5146,-1.3337;.8199,3.4709,-1.3255;1.2899,3.4327,-2.1652;1.3121,2.8557,-.7354;-3.6429,-.5578,.8978;-3.5085,-.9586,.0327;-3.0703,-1.0709,1.4795;-.5234,-.0685,-2.6166;-.883,-.7473,-2.0343;.4594,-.098,-2.4481;-1.3157,2.0988,-1.5968;-.4846,2.6923,-1.5227;-1.0054,1.212,-2.0328;2.7097,-2.5099,-.8154;2.1406,-3.1692,-1.2255;2.3207,-2.3778,.0577; 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 2195 GEPOL Volume 1375.1346 GEPOL Surface-area 1007.6467 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60801106 1085.02300818 -2095.63101924 -3561.79205426 1466.16103502 -0.08327229 -2014.91854613 1004.31053507 2.00627045 61.000027562492 61.000027562492 122.000055124985 -64.261124559356 -5.531491622725 -69.792616182081 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4414 -681.4190 -681.4079 -531.2626 -530.5489 -530.5294 -530.5222 -530.4155 -530.4151 -530.3427 -530.2501 -529.8966 -191.8222 -35.3860 -34.0968 -34.0424 -31.7724 -30.6652 -30.6232 -30.4901 -30.3453 -30.3116 -30.0409 -29.8188 -29.6351 -17.1803 -17.0024 -16.9296 -16.4434 -16.2832 -16.1660 -16.1117 -16.0726 -16.0485 -15.7322 -15.7117 -15.0201 -14.8914 -13.5511 -13.4252 -13.1127 -12.8865 -12.8065 -12.6289 -12.5396 -12.4957 -12.3653 -12.1501 -11.9755 -11.7777 -11.6781 -11.3475 -10.9708 -10.4729 -10.4024 -10.3243 -10.2917 -10.2620 -10.1997 -9.9958 -9.8575 2.7022 3.6354 3.9897 4.2849 4.9513 5.1082 6.0241 6.2352 6.3855 6.6549 7.4295 7.8420 8.0930 8.1571 8.7743 9.1114 9.3508 9.4652 9.6418 10.1470 10.5473 11.0174 12.6446 13.3566 14.1666 15.2668 20.7540 21.1025 22.3230 22.8743 23.1687 23.3615 23.4810 23.9545 24.2063 24.2957 25.0193 25.5118 25.8036 26.0772 26.1760 26.3300 26.5204 26.8128 26.9074 27.4080 27.8533 27.9282 28.1931 28.5001 28.7206 29.3315 29.6574 29.8707 30.4260 30.6555 30.8691 31.3360 31.5353 31.8541 31.9593 32.1713 32.3329 32.4005 32.6527 32.8120 32.9830 33.1906 33.5210 33.8939 34.2086 34.4690 35.0433 35.3698 35.6898 36.1228 36.6213 36.9459 37.1871 37.4116 37.8651 38.1224 38.8629 40.4179 40.8054 41.3810 41.5790 42.6269 45.2160 46.5284 46.7631 46.9511 46.9775 47.4809 47.7334 47.7631 47.9442 47.9524 48.0036 48.1473 48.2197 48.2704 48.3607 48.3859 48.4422 48.4618 48.5213 48.7244 48.8281 48.9357 49.0227 49.1543 49.2702 49.3608 49.5591 49.6915 49.9353 50.1768 50.6738 51.6294 51.9901 52.7954 52.9887 53.2668 53.6820 54.0177 54.5829 55.1976 56.4826 56.9368 62.9097 65.2694 66.0816 66.3074 67.3167 67.6238 68.2186 68.5829 69.1200 70.1134 70.8399 71.7414 72.5790 72.9404 73.2446 73.2834 74.2646 74.8709 75.1062 75.8302 75.8612 78.5732 79.4135 84.8777 87.4761 89.0049 89.2129 270.7554 688.5832 688.9725 690.1626 691.7610 693.8288 695.4812 695.9390 696.7474 698.6460 890.6276 891.2328 899.1711 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.693122 -0.412205 -0.414956 -0.418117 -0.761105 0.481747 0.468084 0.452982 -0.935846 0.504426 -0.896254 0.491307 0.481253 0.475209 -0.943782 0.458762 -0.900222 0.472703 0.480099 -0.875576 0.470215 0.469581 -0.914376 0.465647 0.471811 -0.913009 0.498896 0.501049 -0.886597 0.466771 0.468383 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3069 9.4122 9.4150 9.4181 8.7611 0.5183 0.5319 0.5470 8.9358 0.4956 8.8963 0.5087 0.5187 0.5248 8.9438 0.5412 8.9002 0.5273 0.5199 8.8756 0.5298 0.5304 8.9144 0.5344 0.5282 8.9130 0.5011 0.4990 8.8866 0.5332 0.5316 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6931 -0.4122 -0.4150 -0.4181 -0.7611 0.4817 0.4681 0.4530 -0.9358 0.5044 -0.8963 0.4913 0.4813 0.4752 -0.9438 0.4588 -0.9002 0.4727 0.4801 -0.8756 0.4702 0.4696 -0.9144 0.4656 0.4718 -0.9130 0.4989 0.5010 -0.8866 0.4668 0.4684 3.6764 0.9857 0.9859 0.9842 1.9018 0.7481 0.8064 0.8203 1.6354 0.7702 1.7006 0.7774 0.7886 0.7600 1.6054 0.8107 1.6713 0.7614 0.7914 1.6805 0.7641 0.7812 1.6516 0.7795 0.8069 1.6656 0.7794 0.7762 1.6607 0.7667 0.7886 3.6764 0.9857 0.9859 0.9842 1.9018 0.7481 0.8064 0.8203 1.6354 0.7702 1.7006 0.7774 0.7886 0.7600 1.6054 0.8107 1.6713 0.7614 0.7914 1.6805 0.7641 0.7812 1.6516 0.7795 0.8069 1.6656 0.7794 0.7762 1.6607 0.7667 0.7886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9128 0.9086 0.8904 0.8624 0.7397 0.1335 0.1210 0.6565 0.1508 0.6828 0.1372 0.2545 0.6614 0.5148 0.6359 0.7577 0.1226 0.1384 0.6854 0.1877 0.7616 0.6498 0.2263 0.7639 0.7350 0.7498 0.6173 0.2413 0.5536 0.5327 0.7683 0.7240 0 1 0 2 0 3 0 4 4 5 4 11 4 12 6 8 6 19 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 15 10 18 14 15 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013309583 -1010.515168823049 2.08049 -1.15276 0.92773 14.82998 -13.80373 1.02625 -13.16139 13.00254 -0.15885 1.39252 3.53950 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.0051,-1.2997,1.4523;-.3154,-1.4992,.1017;-1.0763,-1.7594,2.2432;1.1323,-2.0724,1.7775;.2337,.1212,1.6572;.3995,.3351,2.5822;-2.6417,.8862,.7826;2.2908,-.9752,-1.6854;-1.9584,1.5946,.7625;-1.6147,1.8817,-.6161;2.0036,1.5486,.1502;1.3863,1.0419,.7227;-1.1637,1.1551,1.1302;2.8059,1.6734,.6664;2.0776,-.1082,-2.0854;2.1255,.5121,-1.3328;.817,3.4739,-1.3214;1.2871,3.4386,-2.1614;1.3104,2.8583,-.7326;-3.6413,-.5611,.8938;-3.5063,-.9619,.0287;-3.0693,-1.0742,1.4762;-.5219,-.068,-2.6179;-.8817,-.7482,-2.0374;.4609,-.0977,-2.4492;-1.3159,2.0983,-1.5968;-.4844,2.6914,-1.5232;-1.0067,1.2103,-2.0308;2.7036,-2.5151,-.8155;2.1336,-3.173,-1.2267;2.3127,-2.3813,.0565; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.0947873019 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 0.021 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 0.033 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.0051,-1.2997,1.4523;-.3154,-1.4992,.1017;-1.0763,-1.7594,2.2432;1.1323,-2.0724,1.7775;.2337,.1212,1.6572;.3995,.3351,2.5822;-2.6417,.8862,.7826;2.2908,-.9752,-1.6854;-1.9584,1.5946,.7625;-1.6147,1.8817,-.6161;2.0036,1.5486,.1502;1.3863,1.0419,.7227;-1.1637,1.1551,1.1302;2.8059,1.6734,.6664;2.0776,-.1082,-2.0854;2.1255,.5121,-1.3328;.817,3.4739,-1.3214;1.2871,3.4386,-2.1614;1.3104,2.8583,-.7326;-3.6413,-.5611,.8938;-3.5063,-.9619,.0287;-3.0693,-1.0742,1.4762;-.5219,-.068,-2.6179;-.8817,-.7482,-2.0374;.4609,-.0977,-2.4492;-1.3159,2.0983,-1.5968;-.4844,2.6914,-1.5232;-1.0067,1.2103,-2.0308;2.7036,-2.5151,-.8155;2.1336,-3.173,-1.2267;2.3127,-2.3813,.0565; 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 2195 GEPOL Volume 1375.1554 GEPOL Surface-area 1007.5599 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.60802748 1085.09478730 -2095.70281478 -3561.94079397 1466.23797919 -0.08329247 -2014.91736706 1004.30933958 2.00627166 61.000034658895 61.000034658895 122.000069317790 -64.261076821257 -5.531500636452 -69.792577457710 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4582 -681.4263 -681.4037 -531.2576 -530.5441 -530.5327 -530.5176 -530.4179 -530.4015 -530.3425 -530.2544 -529.8908 -191.8267 -35.3890 -34.0988 -34.0465 -31.7709 -30.6630 -30.6212 -30.4882 -30.3433 -30.3102 -30.0399 -29.8204 -29.6317 -17.1823 -17.0031 -16.9275 -16.4430 -16.2798 -16.1644 -16.1122 -16.0730 -16.0488 -15.7307 -15.7132 -15.0233 -14.8927 -13.5497 -13.4252 -13.1122 -12.8876 -12.8071 -12.6290 -12.5389 -12.4941 -12.3642 -12.1479 -11.9763 -11.7803 -11.6781 -11.3503 -10.9731 -10.4714 -10.4023 -10.3227 -10.2916 -10.2610 -10.1960 -9.9979 -9.8543 2.7029 3.6364 3.9906 4.2847 4.9500 5.1073 6.0219 6.2351 6.3898 6.6560 7.4283 7.8434 8.0887 8.1617 8.7738 9.1129 9.3513 9.4675 9.6458 10.1463 10.5449 11.0209 12.6423 13.3539 14.1689 15.2674 20.7528 21.1077 22.3280 22.8742 23.1658 23.3657 23.4811 23.9524 24.2075 24.2992 25.0272 25.5083 25.8031 26.0736 26.1773 26.3307 26.5191 26.8123 26.9056 27.4068 27.8493 27.9260 28.1892 28.5002 28.7200 29.3319 29.6559 29.8703 30.4304 30.6532 30.8730 31.3400 31.5378 31.8504 31.9629 32.1680 32.3366 32.3997 32.6516 32.8094 32.9743 33.1878 33.5199 33.8945 34.2129 34.4697 35.0470 35.3770 35.6865 36.1182 36.6242 36.9412 37.1844 37.4150 37.8660 38.1225 38.8518 40.4058 40.8146 41.3770 41.5764 42.6264 45.2189 46.5234 46.7629 46.9523 46.9751 47.4816 47.7349 47.7660 47.9436 47.9560 48.0028 48.1470 48.2197 48.2696 48.3644 48.3880 48.4395 48.4642 48.5214 48.7266 48.8293 48.9379 49.0213 49.1535 49.2680 49.3608 49.5598 49.6870 49.9376 50.1931 50.6709 51.6270 51.9899 52.7922 52.9902 53.2733 53.6814 54.0187 54.5873 55.2016 56.4898 56.9415 62.9092 65.2656 66.1056 66.3129 67.3116 67.6170 68.2092 68.5845 69.1195 70.1193 70.8555 71.7385 72.5771 72.9483 73.2420 73.2768 74.2653 74.8821 75.1049 75.8290 75.8629 78.5741 79.4160 84.8741 87.4785 89.0009 89.2130 270.7480 688.5828 688.9901 690.1649 691.7676 693.8327 695.4829 695.9467 696.7516 698.6462 890.6207 891.2334 899.1727 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.693438 -0.412821 -0.414973 -0.417832 -0.761159 0.481790 0.468101 0.453023 -0.935830 0.504402 -0.896260 0.491398 0.481340 0.475189 -0.943972 0.458700 -0.900139 0.472726 0.480019 -0.875504 0.470236 0.469542 -0.914347 0.465650 0.471773 -0.912957 0.498891 0.501084 -0.886718 0.466739 0.468472 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3066 9.4128 9.4150 9.4178 8.7612 0.5182 0.5319 0.5470 8.9358 0.4956 8.8963 0.5086 0.5187 0.5248 8.9440 0.5413 8.9001 0.5273 0.5200 8.8755 0.5298 0.5305 8.9143 0.5343 0.5282 8.9130 0.5011 0.4989 8.8867 0.5333 0.5315 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6934 -0.4128 -0.4150 -0.4178 -0.7612 0.4818 0.4681 0.4530 -0.9358 0.5044 -0.8963 0.4914 0.4813 0.4752 -0.9440 0.4587 -0.9001 0.4727 0.4800 -0.8755 0.4702 0.4695 -0.9143 0.4657 0.4718 -0.9130 0.4989 0.5011 -0.8867 0.4667 0.4685 3.6760 0.9849 0.9859 0.9847 1.9017 0.7481 0.8063 0.8203 1.6354 0.7702 1.7007 0.7772 0.7885 0.7600 1.6052 0.8108 1.6714 0.7614 0.7915 1.6806 0.7641 0.7812 1.6516 0.7794 0.8070 1.6657 0.7794 0.7762 1.6606 0.7668 0.7886 3.6760 0.9849 0.9859 0.9847 1.9017 0.7481 0.8063 0.8203 1.6354 0.7702 1.7007 0.7772 0.7885 0.7600 1.6052 0.8108 1.6714 0.7614 0.7915 1.6806 0.7641 0.7812 1.6516 0.7794 0.8070 1.6657 0.7794 0.7762 1.6606 0.7668 0.7886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9120 0.9088 0.8906 0.8622 0.7397 0.1336 0.1209 0.6565 0.1508 0.6826 0.1373 0.2545 0.6614 0.5149 0.6356 0.7577 0.1228 0.1384 0.6853 0.1877 0.7616 0.6499 0.2264 0.7639 0.7351 0.7500 0.6173 0.2412 0.5536 0.5328 0.7683 0.7236 0 1 0 2 0 3 0 4 4 5 4 11 4 12 6 8 6 19 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 15 10 18 14 15 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013308849 -1010.515160582422 2.05388 -1.13499 0.91889 14.80037 -13.77376 1.02662 -13.17869 13.01583 -0.16286 1.38738 3.52644 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0027,-1.2882,1.4585;-.312,-1.489,.1093;-1.0648,-1.7488,2.2529;1.1426,-2.0584,1.7781;.2394,.1329,1.662;.4088,.3479,2.5861;-2.6403,.8782,.7768;2.2869,-.986,-1.6802;-1.9615,1.5905,.7604;-1.6163,1.8777,-.6172;2.0076,1.5504,.1463;1.3901,1.0467,.7213;-1.1655,1.1565,1.1311;2.8106,1.6766,.6623;2.0809,-.1172,-2.0811;2.1283,.5038,-1.3288;.8083,3.483,-1.3084;1.2772,3.4593,-2.1509;1.3082,2.8652,-.7269;-3.6353,-.5712,.8832;-3.5044,-.9705,.0163;-3.0623,-1.0867,1.4632;-.5165,-.0662,-2.6229;-.8825,-.748,-2.0479;.4652,-.1017,-2.4487;-1.3159,2.0968,-1.5968;-.4869,2.6928,-1.5191;-1.0035,1.211,-2.0321;2.6851,-2.5331,-.8184;2.1063,-3.1827,-1.2302;2.2968,-2.3957,.0538; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.2629147080 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 2.037e-02 Time for diagonalization 0.019 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 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0027,-1.2882,1.4585;-.312,-1.489,.1093;-1.0648,-1.7488,2.2529;1.1426,-2.0584,1.7781;.2394,.1329,1.662;.4088,.3479,2.5861;-2.6403,.8782,.7768;2.2869,-.986,-1.6802;-1.9615,1.5905,.7604;-1.6163,1.8777,-.6172;2.0076,1.5504,.1463;1.3901,1.0467,.7213;-1.1655,1.1565,1.1311;2.8106,1.6766,.6623;2.0809,-.1172,-2.0811;2.1283,.5038,-1.3288;.8083,3.483,-1.3084;1.2772,3.4593,-2.1509;1.3082,2.8652,-.7269;-3.6353,-.5712,.8832;-3.5044,-.9705,.0163;-3.0623,-1.0867,1.4632;-.5165,-.0662,-2.6229;-.8825,-.748,-2.0479;.4652,-.1017,-2.4487;-1.3159,2.0968,-1.5968;-.4869,2.6928,-1.5191;-1.0035,1.211,-2.0321;2.6851,-2.5331,-.8184;2.1063,-3.1827,-1.2302;2.2968,-2.3957,.0538; 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 2191 GEPOL Volume 1375.1961 GEPOL Surface-area 1007.4812 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.60814018 1085.26291471 -2095.87105489 -3562.30316049 1466.43210560 -0.08336822 -2014.91761323 1004.30947305 2.00627164 61.000053424323 61.000053424323 122.000106848645 -64.260906826614 -5.531534278573 -69.792441105187 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4530 -681.4171 -681.4037 -531.2586 -530.5504 -530.5358 -530.5308 -530.4178 -530.4008 -530.3404 -530.2504 -529.8929 -191.8164 -35.3898 -34.0928 -34.0501 -31.7723 -30.6590 -30.6190 -30.4866 -30.3434 -30.3083 -30.0387 -29.8199 -29.6271 -17.1798 -17.0075 -16.9265 -16.4397 -16.2713 -16.1626 -16.1077 -16.0770 -16.0533 -15.7329 -15.7129 -15.0254 -14.8900 -13.5474 -13.4220 -13.1084 -12.8900 -12.8076 -12.6249 -12.5388 -12.4919 -12.3609 -12.1479 -11.9777 -11.7765 -11.6771 -11.3479 -10.9716 -10.4729 -10.4013 -10.3232 -10.2912 -10.2621 -10.1954 -9.9962 -9.8533 2.7041 3.6349 3.9898 4.2826 4.9406 5.1005 6.0209 6.2304 6.3963 6.6537 7.4263 7.8457 8.0786 8.1808 8.7721 9.1144 9.3508 9.4741 9.6553 10.1469 10.5477 11.0292 12.6554 13.3577 14.1807 15.2892 20.7503 21.1185 22.3380 22.8796 23.1579 23.3707 23.4848 23.9495 24.2069 24.3081 25.0375 25.5004 25.7954 26.0642 26.1740 26.3377 26.5097 26.8088 26.8971 27.4021 27.8413 27.9174 28.1723 28.4994 28.7159 29.3383 29.6454 29.8757 30.4388 30.6482 30.8870 31.3378 31.5360 31.8405 31.9660 32.1506 32.3498 32.3934 32.6540 32.7960 32.9508 33.1787 33.5198 33.8970 34.2323 34.4724 35.0525 35.3917 35.6744 36.1121 36.6394 36.9338 37.1755 37.4293 37.8676 38.1160 38.8098 40.3658 40.8348 41.3647 41.5630 42.6390 45.2387 46.5282 46.7807 46.9566 46.9733 47.4791 47.7401 47.7671 47.9429 47.9577 48.0032 48.1521 48.2179 48.2708 48.3680 48.3917 48.4330 48.4675 48.5241 48.7252 48.8315 48.9412 49.0224 49.1672 49.2757 49.3616 49.5631 49.6862 49.9409 50.2051 50.6667 51.6298 51.9919 52.7876 52.9919 53.2920 53.6820 54.0264 54.5789 55.2010 56.5158 56.9747 62.9366 65.2523 66.1645 66.3319 67.3153 67.6147 68.1770 68.5936 69.1188 70.1525 70.8785 71.7445 72.5615 72.9644 73.2488 73.2620 74.2528 74.8930 75.1179 75.8193 75.8531 78.5645 79.4267 84.8847 87.5057 89.0253 89.2290 270.7619 688.5661 689.0061 690.1657 691.7784 693.8416 695.4832 695.9565 696.7595 698.6491 890.6470 891.2484 899.2067 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.692571 -0.413285 -0.414608 -0.417207 -0.761127 0.481804 0.468265 0.453056 -0.935855 0.504433 -0.896242 0.491616 0.481541 0.475155 -0.944288 0.458647 -0.900098 0.472903 0.479835 -0.875459 0.470357 0.469633 -0.914163 0.465624 0.471698 -0.912878 0.498800 0.501083 -0.887101 0.466660 0.468631 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3074 9.4133 9.4146 9.4172 8.7611 0.5182 0.5317 0.5469 8.9359 0.4956 8.8962 0.5084 0.5185 0.5248 8.9443 0.5414 8.9001 0.5271 0.5202 8.8755 0.5296 0.5304 8.9142 0.5344 0.5283 8.9129 0.5012 0.4989 8.8871 0.5333 0.5314 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6926 -0.4133 -0.4146 -0.4172 -0.7611 0.4818 0.4683 0.4531 -0.9359 0.5044 -0.8962 0.4916 0.4815 0.4752 -0.9443 0.4586 -0.9001 0.4729 0.4798 -0.8755 0.4704 0.4696 -0.9142 0.4656 0.4717 -0.9129 0.4988 0.5011 -0.8871 0.4667 0.4686 3.6773 0.9839 0.9863 0.9858 1.9015 0.7481 0.8062 0.8203 1.6354 0.7702 1.7010 0.7770 0.7884 0.7600 1.6048 0.8109 1.6716 0.7612 0.7917 1.6806 0.7640 0.7809 1.6516 0.7790 0.8071 1.6656 0.7795 0.7763 1.6603 0.7669 0.7888 3.6773 0.9839 0.9863 0.9858 1.9015 0.7481 0.8062 0.8203 1.6354 0.7702 1.7010 0.7770 0.7884 0.7600 1.6048 0.8109 1.6716 0.7612 0.7917 1.6806 0.7640 0.7809 1.6516 0.7790 0.8071 1.6656 0.7795 0.7763 1.6603 0.7669 0.7888 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9118 0.9099 0.8908 0.8619 0.7397 0.1341 0.1207 0.6562 0.1510 0.6822 0.1377 0.2547 0.6614 0.5147 0.6349 0.7577 0.1234 0.1386 0.6850 0.1880 0.7615 0.6500 0.2268 0.7638 0.7353 0.7508 0.6172 0.2408 0.5534 0.5332 0.7684 0.7227 0 1 0 2 0 3 0 4 4 5 4 11 4 12 6 8 6 19 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 15 10 18 14 15 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013302903 -1010.515246817577 1.97280 -1.08028 0.89252 14.70554 -13.67907 1.02647 -13.23982 13.06104 -0.17879 1.37194 3.48718 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0568,-1.2131,1.4999;-.2853,-1.4225,.1586;-.986,-1.6842,2.3172;1.2144,-1.9647,1.7889;.276,.2106,1.6934;.4676,.4336,2.612;-2.6315,.8233,.7401;2.2589,-1.0606,-1.6464;-1.9841,1.5644,.7473;-1.6287,1.856,-.6232;2.034,1.5603,.1174;1.4136,1.0834,.7146;-1.1773,1.1687,1.1371;2.8405,1.6978,.6306;2.1015,-.18,-2.0513;2.1511,.4444,-1.3006;.7514,3.5417,-1.2231;1.2138,3.6063,-2.0782;1.2942,2.9058,-.6942;-3.5997,-.6391,.8113;-3.4866,-1.0277,-.0655;-3.0216,-1.1661,1.3785;-.4813,-.0532,-2.6559;-.8848,-.7515,-2.1228;.4931,-.1204,-2.4473;-1.316,2.0873,-1.5965;-.5028,2.7019,-1.493;-.9834,1.2142,-2.0375;2.5636,-2.6545,-.8384;1.9222,-3.2459,-1.254;2.1936,-2.4908,.0368; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.3829866337 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 2.023e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.045 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0568,-1.2131,1.4999;-.2853,-1.4225,.1586;-.986,-1.6842,2.3172;1.2144,-1.9647,1.7889;.276,.2106,1.6934;.4676,.4336,2.612;-2.6315,.8233,.7401;2.2589,-1.0606,-1.6464;-1.9841,1.5644,.7473;-1.6287,1.856,-.6232;2.034,1.5603,.1174;1.4136,1.0834,.7146;-1.1773,1.1687,1.1371;2.8405,1.6978,.6306;2.1015,-.18,-2.0513;2.1511,.4444,-1.3006;.7514,3.5417,-1.2231;1.2138,3.6063,-2.0782;1.2942,2.9058,-.6942;-3.5997,-.6391,.8113;-3.4866,-1.0277,-.0655;-3.0216,-1.1661,1.3785;-.4813,-.0532,-2.6559;-.8848,-.7515,-2.1228;.4931,-.1204,-2.4473;-1.316,2.0873,-1.5965;-.5028,2.7019,-1.493;-.9834,1.2142,-2.0375;2.5636,-2.6545,-.8384;1.9222,-3.2459,-1.254;2.1936,-2.4908,.0368; 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 2194 GEPOL Volume 1377.5101 GEPOL Surface-area 1009.1932 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60794051 1085.38298663 -2095.99092714 -3562.74447683 1466.75354969 -0.08428911 -2014.86968815 1004.26174764 2.00631926 61.000165570172 61.000165570172 122.000331140343 -64.254204530694 -5.531010270157 -69.785214800850 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4649 -681.3799 -681.3690 -531.2646 -530.5699 -530.5667 -530.5408 -530.4179 -530.4080 -530.3542 -530.2422 -529.8886 -191.7795 -35.3857 -34.0746 -34.0434 -31.7703 -30.6239 -30.5974 -30.4521 -30.3156 -30.2823 -30.0140 -29.8147 -29.5905 -17.1636 -17.0371 -16.9043 -16.4114 -16.1910 -16.1373 -16.1045 -16.0603 -16.0418 -15.7381 -15.7075 -15.0279 -14.8689 -13.5237 -13.3911 -13.0743 -12.8951 -12.8031 -12.5987 -12.5308 -12.4714 -12.3389 -12.1446 -11.9799 -11.7594 -11.6675 -11.3306 -10.9670 -10.4715 -10.3910 -10.3239 -10.2864 -10.2635 -10.1867 -9.9903 -9.8416 2.7003 3.6173 3.9505 4.2572 4.8584 5.0629 5.9835 6.1855 6.3877 6.6398 7.4020 7.8328 7.9970 8.3070 8.7361 9.0960 9.3063 9.4975 9.6785 10.1236 10.5417 11.0501 12.7195 13.3690 14.2069 15.3912 20.7347 21.2154 22.3900 22.8989 23.1123 23.4093 23.5017 23.9306 24.2026 24.3678 25.1205 25.4446 25.7430 25.9964 26.1457 26.3536 26.4289 26.7836 26.8475 27.3464 27.7915 27.8712 28.0603 28.4921 28.6855 29.3583 29.5832 29.8945 30.4645 30.6182 30.9896 31.2926 31.5068 31.7618 31.9438 32.0784 32.3516 32.4283 32.6301 32.6995 32.8515 33.1147 33.5263 33.8737 34.3340 34.5355 35.0627 35.5076 35.5480 36.0390 36.7180 36.8290 37.0967 37.4373 37.8434 38.0534 38.4954 40.1273 40.8823 41.2566 41.4233 42.6418 45.3314 46.5257 46.8329 46.9317 47.0067 47.4579 47.7555 47.7882 47.9553 47.9672 48.0197 48.1706 48.1993 48.2928 48.3787 48.4078 48.4300 48.4988 48.5605 48.7265 48.8473 48.9622 49.0221 49.1947 49.3142 49.3898 49.5798 49.6829 49.9631 50.2185 50.6483 51.6484 51.9952 52.7298 52.9986 53.4042 53.6705 54.0594 54.5211 55.1853 56.6323 57.1624 63.0531 65.1341 66.3447 66.4106 67.2928 67.5945 67.9377 68.6018 69.1020 70.2437 70.9716 71.7605 72.4934 72.9020 73.0389 73.2784 74.0957 74.8784 75.0854 75.6713 75.7818 78.4196 79.4495 84.8952 87.6095 89.0835 89.3029 270.7744 688.4208 689.0409 690.1380 691.8162 693.8794 695.4794 695.9676 696.7858 698.6501 890.7443 891.3169 899.3672 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.688630 -0.415897 -0.413235 -0.415309 -0.761241 0.481720 0.469432 0.452801 -0.935960 0.504492 -0.895578 0.492339 0.482404 0.474678 -0.945180 0.458655 -0.899464 0.473167 0.478565 -0.874372 0.470909 0.470376 -0.913254 0.465633 0.471280 -0.912478 0.498433 0.501302 -0.888160 0.466398 0.468911 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3114 9.4159 9.4132 9.4153 8.7612 0.5183 0.5306 0.5472 8.9360 0.4955 8.8956 0.5077 0.5176 0.5253 8.9452 0.5413 8.8995 0.5268 0.5214 8.8744 0.5291 0.5296 8.9133 0.5344 0.5287 8.9125 0.5016 0.4987 8.8882 0.5336 0.5311 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6886 -0.4159 -0.4132 -0.4153 -0.7612 0.4817 0.4694 0.4528 -0.9360 0.5045 -0.8956 0.4923 0.4824 0.4747 -0.9452 0.4587 -0.8995 0.4732 0.4786 -0.8744 0.4709 0.4704 -0.9133 0.4656 0.4713 -0.9125 0.4984 0.5013 -0.8882 0.4664 0.4689 3.6838 0.9790 0.9875 0.9894 1.9004 0.7487 0.8052 0.8206 1.6355 0.7699 1.7029 0.7760 0.7875 0.7604 1.6034 0.8112 1.6721 0.7611 0.7926 1.6820 0.7636 0.7787 1.6517 0.7763 0.8076 1.6654 0.7799 0.7765 1.6596 0.7674 0.7896 3.6838 0.9790 0.9875 0.9894 1.9004 0.7487 0.8052 0.8206 1.6355 0.7699 1.7029 0.7760 0.7875 0.7604 1.6034 0.8112 1.6721 0.7611 0.7926 1.6820 0.7636 0.7787 1.6517 0.7763 0.8076 1.6654 0.7799 0.7765 1.6596 0.7674 0.7896 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9109 0.9168 0.8915 0.8598 0.7400 0.1366 0.1193 0.6537 0.1519 0.6804 0.1393 0.2560 0.6618 0.5133 0.6317 0.7582 0.1259 0.1393 0.6835 0.1892 0.7614 0.6505 0.2277 0.7633 0.7375 0.7551 0.6163 0.2387 0.5529 0.5354 0.7687 0.7198 0 1 0 2 0 3 0 4 4 5 4 11 4 12 6 8 6 19 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 15 10 18 14 15 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013244982 -1010.515185369749 1.41644 -0.69413 0.72231 14.10978 -13.05932 1.05047 -13.65778 13.36167 -0.29611 1.30877 3.32664 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0301,-1.25,1.4792;-.2994,-1.4556,.1349;-1.0227,-1.7178,2.2867;1.1808,-2.0093,1.7819;.2562,.1727,1.6779;.4383,.392,2.5987;-2.6359,.8496,.7585;2.2725,-1.0244,-1.6639;-1.9739,1.5772,.7537;-1.6223,1.8662,-.62;2.0198,1.5565,.1314;1.4015,1.0662,.7179;-1.1725,1.1641,1.1355;2.825,1.6886,.645;2.0903,-.1498,-2.0655;2.1396,.4726,-1.314;.7803,3.5129,-1.2665;1.2466,3.5295,-2.1135;1.2995,2.8868,-.7093;-3.6171,-.606,.846;-3.494,-.9995,-.0257;-3.0418,-1.1274,1.4195;-.4986,-.0588,-2.6394;-.8833,-.7493,-2.0864;.4793,-.1105,-2.4478;-1.3152,2.0926,-1.5961;-.4947,2.6985,-1.5048;-.9918,1.2138,-2.0347;2.6231,-2.596,-.8292;2.0111,-3.2147,-1.2415;2.2462,-2.4449,.0454; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.5163003771 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 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.034 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0301,-1.25,1.4792;-.2994,-1.4556,.1349;-1.0227,-1.7178,2.2867;1.1808,-2.0093,1.7819;.2562,.1727,1.6779;.4383,.392,2.5987;-2.6359,.8496,.7585;2.2725,-1.0244,-1.6639;-1.9739,1.5772,.7537;-1.6223,1.8662,-.62;2.0198,1.5565,.1314;1.4015,1.0662,.7179;-1.1725,1.1641,1.1355;2.825,1.6886,.645;2.0903,-.1498,-2.0655;2.1396,.4726,-1.314;.7803,3.5129,-1.2665;1.2466,3.5295,-2.1135;1.2995,2.8868,-.7093;-3.6171,-.606,.846;-3.494,-.9995,-.0257;-3.0418,-1.1274,1.4195;-.4986,-.0588,-2.6394;-.8833,-.7493,-2.0864;.4793,-.1105,-2.4478;-1.3152,2.0926,-1.5961;-.4947,2.6985,-1.5048;-.9918,1.2138,-2.0347;2.6231,-2.596,-.8292;2.0111,-3.2147,-1.2415;2.2462,-2.4449,.0454; 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 2195 GEPOL Volume 1375.5401 GEPOL Surface-area 1007.2787 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60819375 1085.51630038 -2096.12449413 -3562.90258605 1466.77809193 -0.08373923 -2014.92072164 1004.31252789 2.00626863 61.000122685238 61.000122685238 122.000245370477 -64.260692219944 -5.531542997966 -69.792235217910 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4535 -681.3970 -681.3919 -531.2597 -530.5620 -530.5616 -530.5422 -530.4211 -530.4036 -530.3450 -530.2434 -529.8938 -191.7947 -35.3899 -34.0813 -34.0513 -31.7741 -30.6510 -30.6155 -30.4807 -30.3402 -30.3040 -30.0362 -29.8176 -29.6153 -17.1723 -17.0233 -16.9211 -16.4308 -16.2475 -16.1567 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0.465672 0.471648 -0.912756 0.498793 0.501242 -0.887968 0.466490 0.468812 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3099 9.4140 9.4138 9.4164 8.7612 0.5183 0.5311 0.5469 8.9360 0.4955 8.8959 0.5080 0.5180 0.5250 8.9449 0.5413 8.9002 0.5268 0.5206 8.8749 0.5293 0.5300 8.9139 0.5343 0.5284 8.9128 0.5012 0.4988 8.8880 0.5335 0.5312 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6901 -0.4140 -0.4138 -0.4164 -0.7612 0.4817 0.4689 0.4531 -0.9360 0.5045 -0.8959 0.4920 0.4820 0.4750 -0.9449 0.4587 -0.9002 0.4732 0.4794 -0.8749 0.4707 0.4700 -0.9139 0.4657 0.4716 -0.9128 0.4988 0.5012 -0.8880 0.4665 0.4688 3.6812 0.9821 0.9870 0.9876 1.9010 0.7484 0.8057 0.8204 1.6354 0.7700 1.7020 0.7765 0.7880 0.7602 1.6039 0.8111 1.6713 0.7610 0.7921 1.6814 0.7638 0.7797 1.6514 0.7775 0.8072 1.6654 0.7795 0.7763 1.6596 0.7671 0.7894 3.6812 0.9821 0.9870 0.9876 1.9010 0.7484 0.8057 0.8204 1.6354 0.7700 1.7020 0.7765 0.7880 0.7602 1.6039 0.8111 1.6713 0.7610 0.7921 1.6814 0.7638 0.7797 1.6514 0.7775 0.8072 1.6654 0.7795 0.7763 1.6596 0.7671 0.7894 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9125 0.9136 0.8904 0.8608 0.7399 0.1353 0.1201 0.6549 0.1515 0.6812 0.1385 0.2554 0.6616 0.5139 0.6333 0.7579 0.1248 0.1391 0.6842 0.1887 0.7613 0.6501 0.2271 0.7635 0.7364 0.7531 0.6166 0.2396 0.5531 0.5344 0.7685 0.7209 0 1 0 2 0 3 0 4 4 5 4 11 4 12 6 8 6 19 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 15 10 18 14 15 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013276928 -1010.515373347634 1.68800 -0.87952 0.80848 14.40407 -13.36586 1.03821 -13.44808 13.21379 -0.23429 1.33657 3.39728 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.031,-1.2514,1.4769;-.2972,-1.4564,.1328;-1.02,-1.7235,2.2845;1.1843,-2.0079,1.7804;.2535,.172,1.6769;.4355,.3911,2.5977;-2.6375,.8511,.7607;2.2736,-1.0239,-1.6651;-1.9748,1.5781,.7542;-1.6215,1.8659,-.6194;2.0183,1.5577,.132;1.4005,1.067,.7185;-1.174,1.1651,1.1376;2.8233,1.6899,.6448;2.0885,-.1495,-2.0647;2.1358,.4713,-1.3119;.7829,3.5107,-1.2695;1.2498,3.5236,-2.1148;1.2996,2.8858,-.7097;-3.6179,-.605,.8463;-3.4921,-.9977,-.025;-3.044,-1.1265,1.4204;-.499,-.058,-2.6389;-.884,-.7486,-2.0869;.4787,-.11,-2.4474;-1.3146,2.0932,-1.5954;-.4942,2.6992,-1.5048;-.9912,1.2146,-2.0347;2.6248,-2.5963,-.8287;2.0087,-3.2114,-1.2402;2.2507,-2.4446,.0474; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.5720874728 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 2.034e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.031,-1.2514,1.4769;-.2972,-1.4564,.1328;-1.02,-1.7235,2.2845;1.1843,-2.0079,1.7804;.2535,.172,1.6769;.4355,.3911,2.5977;-2.6375,.8511,.7607;2.2736,-1.0239,-1.6651;-1.9748,1.5781,.7542;-1.6215,1.8659,-.6194;2.0183,1.5577,.132;1.4005,1.067,.7185;-1.174,1.1651,1.1376;2.8233,1.6899,.6448;2.0885,-.1495,-2.0647;2.1358,.4713,-1.3119;.7829,3.5107,-1.2695;1.2498,3.5236,-2.1148;1.2996,2.8858,-.7097;-3.6179,-.605,.8463;-3.4921,-.9977,-.025;-3.044,-1.1265,1.4204;-.499,-.058,-2.6389;-.884,-.7486,-2.0869;.4787,-.11,-2.4474;-1.3146,2.0932,-1.5954;-.4942,2.6992,-1.5048;-.9912,1.2146,-2.0347;2.6248,-2.5963,-.8287;2.0087,-3.2114,-1.2402;2.2507,-2.4446,.0474; 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 2195 GEPOL Volume 1375.3582 GEPOL Surface-area 1007.1261 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60818319 1085.57208747 -2096.18027066 -3562.99346758 1466.81319691 -0.08368295 -2014.91651852 1004.30833534 2.00627282 61.000122259814 61.000122259814 122.000244519628 -64.260793889537 -5.531584222095 -69.792378111632 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4548 -681.3960 -681.3883 -531.2605 -530.5579 -530.5366 -530.5279 -530.4086 -530.3967 -530.3438 -530.2442 -529.8907 -191.7976 -35.3880 -34.0831 -34.0473 -31.7737 -30.6541 -30.6185 -30.4799 -30.3373 -30.3044 -30.0364 -29.8173 -29.6191 -17.1721 -17.0222 -16.9238 -16.4341 -16.2507 -16.1580 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47.7422 47.7724 47.9372 47.9644 48.0081 48.1579 48.2039 48.2757 48.3754 48.3964 48.4195 48.4809 48.5368 48.7236 48.8366 48.9482 49.0232 49.1859 49.3009 49.3765 49.5576 49.6874 49.9539 50.2045 50.6602 51.6381 51.9937 52.7570 52.9990 53.3575 53.6788 54.0442 54.5570 55.1856 56.5651 57.0705 62.9881 65.1976 66.3026 66.3905 67.3079 67.6196 68.1491 68.6435 69.1298 70.2170 70.9494 71.7534 72.5486 72.9831 73.2330 73.2905 74.2390 74.9310 75.1316 75.7440 75.8820 78.5441 79.4479 84.8905 87.5482 89.0597 89.2705 270.7677 688.4985 689.0406 690.1784 691.8119 693.8719 695.5001 695.9710 696.7858 698.6580 890.7023 891.2733 899.2810 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.690322 -0.413435 -0.413837 -0.417066 -0.761331 0.481673 0.468886 0.453021 -0.935983 0.504450 -0.895729 0.491990 0.481907 0.474967 -0.944610 0.458689 -0.899707 0.472850 0.479236 -0.874620 0.470638 0.469976 -0.913678 0.465596 0.471666 -0.912988 0.498764 0.501234 -0.887960 0.466401 0.468678 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3097 9.4134 9.4138 9.4171 8.7613 0.5183 0.5311 0.5470 8.9360 0.4955 8.8957 0.5080 0.5181 0.5250 8.9446 0.5413 8.8997 0.5271 0.5208 8.8746 0.5294 0.5300 8.9137 0.5344 0.5283 8.9130 0.5012 0.4988 8.8880 0.5336 0.5313 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6903 -0.4134 -0.4138 -0.4171 -0.7613 0.4817 0.4689 0.4530 -0.9360 0.5045 -0.8957 0.4920 0.4819 0.4750 -0.9446 0.4587 -0.8997 0.4729 0.4792 -0.8746 0.4706 0.4700 -0.9137 0.4656 0.4717 -0.9130 0.4988 0.5012 -0.8880 0.4664 0.4687 3.6809 0.9831 0.9869 0.9866 1.9008 0.7484 0.8057 0.8205 1.6354 0.7700 1.7023 0.7765 0.7881 0.7601 1.6042 0.8111 1.6719 0.7612 0.7923 1.6817 0.7638 0.7796 1.6517 0.7776 0.8072 1.6650 0.7796 0.7763 1.6596 0.7672 0.7896 3.6809 0.9831 0.9869 0.9866 1.9008 0.7484 0.8057 0.8205 1.6354 0.7700 1.7023 0.7765 0.7881 0.7601 1.6042 0.8111 1.6719 0.7612 0.7923 1.6817 0.7638 0.7796 1.6517 0.7776 0.8072 1.6650 0.7796 0.7763 1.6596 0.7672 0.7896 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9134 0.9138 0.8892 0.8606 0.7399 0.1352 0.1202 0.6549 0.1515 0.6815 0.1384 0.2554 0.6616 0.5139 0.6335 0.7579 0.1248 0.1393 0.6842 0.1887 0.7616 0.6502 0.2273 0.7636 0.7368 0.7532 0.6165 0.2398 0.5530 0.5341 0.7686 0.7209 0 1 0 2 0 3 0 4 4 5 4 11 4 12 6 8 6 19 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 15 10 18 14 15 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013280112 -1010.515397146718 1.66806 -0.86521 0.80285 14.41910 -13.37662 1.04249 -13.42569 13.19777 -0.22792 1.33540 3.39432 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0313,-1.2568,1.4709;-.2907,-1.4601,.1259;-1.0195,-1.7369,2.2744;1.1879,-2.0092,1.7806;.2475,.1679,1.6743;.4263,.3866,2.5956;-2.6403,.8547,.7646;2.2707,-1.0217,-1.6661;-1.9762,1.5811,.7562;-1.6205,1.868,-.6173;2.0148,1.5586,.1341;1.3966,1.0695,.7211;-1.1761,1.1665,1.1394;2.8192,1.6919,.6458;2.0837,-.1475,-2.0634;2.1311,.4714,-1.3094;.7895,3.504,-1.2775;1.2565,3.5156,-2.1208;1.3044,2.8794,-.7166;-3.6198,-.6012,.8514;-3.4909,-.9923,-.0195;-3.0467,-1.123,1.425;-.5018,-.0557,-2.6375;-.8859,-.7473,-2.0871;.4763,-.1065,-2.4471;-1.314,2.0949,-1.5935;-.4925,2.6997,-1.5056;-.9917,1.2156,-2.0334;2.6315,-2.5925,-.8275;2.0132,-3.2067,-1.2349;2.2636,-2.4421,.0518; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.6736965410 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 2.043e-02 Time for diagonalization 0.020 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 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0313,-1.2568,1.4709;-.2907,-1.4601,.1259;-1.0195,-1.7369,2.2744;1.1879,-2.0092,1.7806;.2475,.1679,1.6743;.4263,.3866,2.5956;-2.6403,.8547,.7646;2.2707,-1.0217,-1.6661;-1.9762,1.5811,.7562;-1.6205,1.868,-.6173;2.0148,1.5586,.1341;1.3966,1.0695,.7211;-1.1761,1.1665,1.1394;2.8192,1.6919,.6458;2.0837,-.1475,-2.0634;2.1311,.4714,-1.3094;.7895,3.504,-1.2775;1.2565,3.5156,-2.1208;1.3044,2.8794,-.7166;-3.6198,-.6012,.8514;-3.4909,-.9923,-.0195;-3.0467,-1.123,1.425;-.5018,-.0557,-2.6375;-.8859,-.7473,-2.0871;.4763,-.1065,-2.4471;-1.314,2.0949,-1.5935;-.4925,2.6997,-1.5056;-.9917,1.2156,-2.0334;2.6315,-2.5925,-.8275;2.0132,-3.2067,-1.2349;2.2636,-2.4421,.0518; 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 2191 GEPOL Volume 1375.0203 GEPOL Surface-area 1006.7058 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60813952 1085.67369654 -2096.28183606 -3563.18922207 1466.90738602 -0.08361135 -2014.92963445 1004.32149494 2.00625959 61.000116739493 61.000116739493 122.000233478987 -64.262420571038 -5.531733492132 -69.794154063170 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4430 -681.4085 -681.3888 -531.2535 -530.5598 -530.5419 -530.5240 -530.4094 -530.3962 -530.3406 -530.2436 -529.8954 -191.8032 -35.3843 -34.0897 -34.0370 -31.7692 -30.6659 -30.6266 -30.4864 -30.3417 -30.3091 -30.0395 -29.8157 -29.6284 -17.1719 -17.0172 -16.9264 -16.4446 -16.2657 -16.1639 -16.1094 -16.0870 -16.0557 -15.7520 -15.7112 -15.0173 -14.8832 -13.5454 -13.4111 -13.0937 -12.8914 -12.8078 -12.6207 -12.5350 -12.4811 -12.3526 -12.1436 -11.9800 -11.7695 -11.6747 -11.3384 -10.9660 -10.4725 -10.4054 -10.3289 -10.2899 -10.2627 -10.1913 -9.9914 -9.8553 2.7112 3.6341 3.9897 4.2835 4.9291 5.0968 6.0224 6.2227 6.4032 6.6570 7.4409 7.8616 8.0550 8.2388 8.7907 9.1135 9.3542 9.4822 9.6484 10.1649 10.5596 11.0151 12.6731 13.3637 14.1674 15.3230 20.7453 21.1517 22.3537 22.8942 23.1278 23.3847 23.4833 23.9538 24.2017 24.3214 25.0601 25.4948 25.7776 26.0380 26.1824 26.3538 26.4786 26.7970 26.8862 27.3977 27.8323 27.9074 28.1359 28.4851 28.7225 29.3468 29.6163 29.9039 30.4734 30.6291 30.9284 31.3176 31.5310 31.8257 31.9697 32.1268 32.3922 32.4101 32.6808 32.7736 32.9291 33.1514 33.5421 33.8952 34.3073 34.5087 35.0735 35.4373 35.6399 36.0804 36.6780 36.8854 37.1703 37.4518 37.8547 38.1034 38.6644 40.2364 40.8379 41.3261 41.4668 42.6553 45.2595 46.5449 46.7921 46.9542 46.9747 47.4765 47.7327 47.7684 47.9338 47.9642 48.0049 48.1489 48.2005 48.2697 48.3702 48.3876 48.4257 48.4784 48.5329 48.7213 48.8333 48.9429 49.0223 49.1771 49.2957 49.3791 49.5480 49.6921 49.9572 50.1784 50.6641 51.6315 51.9985 52.7560 52.9906 53.3542 53.6781 54.0389 54.5656 55.1787 56.5317 57.0497 62.9585 65.2046 66.2942 66.3837 67.3006 67.6324 68.2283 68.6715 69.1388 70.1960 70.9513 71.7452 72.5701 72.9971 73.2718 73.2989 74.2700 74.9396 75.1373 75.7596 75.9275 78.5868 79.4513 84.8747 87.5109 89.0487 89.2547 270.7464 688.5031 689.0296 690.1829 691.8106 693.8741 695.5099 695.9704 696.7919 698.6662 890.6817 891.2540 899.2484 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.691088 -0.412444 -0.413974 -0.418478 -0.761567 0.481579 0.468829 0.453152 -0.935976 0.504373 -0.895687 0.492049 0.481688 0.475163 -0.944511 0.458914 -0.900288 0.472788 0.479571 -0.874499 0.470673 0.469939 -0.913895 0.465712 0.471951 -0.913241 0.498875 0.501249 -0.887960 0.466338 0.468590 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3089 9.4124 9.4140 9.4185 8.7616 0.5184 0.5312 0.5468 8.9360 0.4956 8.8957 0.5080 0.5183 0.5248 8.9445 0.5411 8.9003 0.5272 0.5204 8.8745 0.5293 0.5301 8.9139 0.5343 0.5280 8.9132 0.5011 0.4988 8.8880 0.5337 0.5314 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6911 -0.4124 -0.4140 -0.4185 -0.7616 0.4816 0.4688 0.4532 -0.9360 0.5044 -0.8957 0.4920 0.4817 0.4752 -0.9445 0.4589 -0.9003 0.4728 0.4796 -0.8745 0.4707 0.4699 -0.9139 0.4657 0.4720 -0.9132 0.4989 0.5012 -0.8880 0.4663 0.4686 3.6799 0.9846 0.9867 0.9847 1.9006 0.7485 0.8057 0.8204 1.6355 0.7701 1.7024 0.7764 0.7883 0.7600 1.6044 0.8108 1.6710 0.7613 0.7920 1.6820 0.7637 0.7796 1.6514 0.7775 0.8069 1.6647 0.7795 0.7762 1.6595 0.7673 0.7896 3.6799 0.9846 0.9867 0.9847 1.9006 0.7485 0.8057 0.8204 1.6355 0.7701 1.7024 0.7764 0.7883 0.7600 1.6044 0.8108 1.6710 0.7613 0.7920 1.6820 0.7637 0.7796 1.6514 0.7775 0.8069 1.6647 0.7795 0.7762 1.6595 0.7673 0.7896 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9149 0.9137 0.8871 0.8603 0.7400 0.1350 0.1204 0.6550 0.1515 0.6817 0.1380 0.2554 0.6617 0.5139 0.6337 0.7577 0.1245 0.1396 0.6841 0.1888 0.7617 0.6495 0.2270 0.7636 0.7370 0.7530 0.6161 0.2401 0.5530 0.5337 0.7686 0.7211 0 1 0 2 0 3 0 4 4 5 4 11 4 12 6 8 6 19 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 15 10 18 14 15 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013286245 -1010.515398992885 1.64780 -0.84547 0.80233 14.47330 -13.42234 1.05096 -13.37137 13.15348 -0.21789 1.34004 3.40612 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0313,-1.2568,1.4709;-.2907,-1.4601,.1259;-1.0195,-1.7369,2.2744;1.1879,-2.0092,1.7806;.2475,.1679,1.6743;.4263,.3866,2.5956;-2.6403,.8547,.7646;2.2707,-1.0217,-1.6661;-1.9762,1.5811,.7562;-1.6205,1.868,-.6173;2.0148,1.5586,.1341;1.3966,1.0695,.7211;-1.1761,1.1665,1.1394;2.8192,1.6919,.6458;2.0837,-.1475,-2.0634;2.1311,.4714,-1.3094;.7895,3.504,-1.2775;1.2565,3.5156,-2.1208;1.3044,2.8794,-.7166;-3.6198,-.6012,.8514;-3.4909,-.9923,-.0195;-3.0467,-1.123,1.425;-.5018,-.0557,-2.6375;-.8859,-.7473,-2.0871;.4763,-.1065,-2.4471;-1.314,2.0949,-1.5935;-.4925,2.6997,-1.5056;-.9917,1.2156,-2.0334;2.6315,-2.5925,-.8275;2.0132,-3.2067,-1.2349;2.2636,-2.4421,.0518; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1085.6736965410 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 2.043e-02 Time for diagonalization 0.019 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 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0313,-1.2568,1.4709;-.2907,-1.4601,.1259;-1.0195,-1.7369,2.2744;1.1879,-2.0092,1.7806;.2475,.1679,1.6743;.4263,.3866,2.5956;-2.6403,.8547,.7646;2.2707,-1.0217,-1.6661;-1.9762,1.5811,.7562;-1.6205,1.868,-.6173;2.0148,1.5586,.1341;1.3966,1.0695,.7211;-1.1761,1.1665,1.1394;2.8192,1.6919,.6458;2.0837,-.1475,-2.0634;2.1311,.4714,-1.3094;.7895,3.504,-1.2775;1.2565,3.5156,-2.1208;1.3044,2.8794,-.7166;-3.6198,-.6012,.8514;-3.4909,-.9923,-.0195;-3.0467,-1.123,1.425;-.5018,-.0557,-2.6375;-.8859,-.7473,-2.0871;.4763,-.1065,-2.4471;-1.314,2.0949,-1.5935;-.4925,2.6997,-1.5056;-.9917,1.2156,-2.0334;2.6315,-2.5925,-.8275;2.0132,-3.2067,-1.2349;2.2636,-2.4421,.0518; 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 2191 GEPOL Volume 1375.0203 GEPOL Surface-area 1006.7058 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60808419 1085.67369654 -2096.28178073 -3563.18648100 1466.90470027 -0.08361233 -2014.92607790 1004.31799370 2.00626305 61.000116737556 61.000116737556 122.000233475111 -64.262319960073 -5.531730438751 -69.794050398824 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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