Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.002,-1.6741,.1931;1.2951,-2.1763,.3294;-.8997,-2.7278,.0603;-.3407,-.8975,1.2977;-.0857,-.8213,-1.0343;-.2575,.2144,-.9063;.6254,-.9575,-1.7717;-3.3726,-.9825,-1.1314;2.9094,1.1389,-1.2303;.1786,2.1407,2.0376;1.6393,-1.0087,-2.8514;2.1323,-.1649,-2.6809;-.5095,1.599,-.7766;-1.408,1.6526,-.3724;2.2555,-1.7173,-2.6375;.0893,1.9309,-.0731;2.7931,1.3058,-2.1951;2.0505,1.9131,-2.2368;-3.6288,-.9819,-.2023;-3.0208,-1.6092,.2026;.9377,2.3429,1.4428;1.113,3.2832,1.5474;-1.3113,1.7517,2.8747;-1.1783,.8368,3.1568;-1.9278,1.6772,2.1178;-2.8494,1.4934,.5658;-3.1696,.5918,.3279;-3.5754,2.094,.3645;3.0213,.7502,.4661;2.3074,1.2681,.8761;2.7195,-.1611,.5266; 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 1083.4650728457 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.911e-02 Time for diagonalization 0.016 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 0.026 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.002,-1.6741,.1931;1.2951,-2.1763,.3294;-.8997,-2.7278,.0603;-.3407,-.8975,1.2977;-.0857,-.8213,-1.0343;-.2575,.2144,-.9063;.6254,-.9575,-1.7717;-3.3726,-.9825,-1.1314;2.9094,1.1389,-1.2303;.1786,2.1407,2.0376;1.6393,-1.0087,-2.8514;2.1323,-.1649,-2.6809;-.5095,1.599,-.7766;-1.408,1.6526,-.3724;2.2555,-1.7173,-2.6375;.0893,1.9309,-.0731;2.7931,1.3058,-2.1951;2.0505,1.9131,-2.2368;-3.6288,-.9819,-.2023;-3.0208,-1.6092,.2026;.9377,2.3429,1.4428;1.113,3.2832,1.5474;-1.3113,1.7517,2.8747;-1.1783,.8368,3.1568;-1.9278,1.6772,2.1178;-2.8494,1.4934,.5658;-3.1696,.5918,.3279;-3.5754,2.094,.3645;3.0213,.7502,.4661;2.3074,1.2681,.8761;2.7195,-.1611,.5266; 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 2221 GEPOL Volume 1393.7125 GEPOL Surface-area 1041.5735 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60071399 1083.46507285 -2094.06578684 -3559.19608250 1465.13029566 -0.07940544 -2014.92014921 1004.31943522 2.00625426 60.999923692607 60.999923692607 121.999847385213 -64.263062287433 -5.528849229403 -69.791911516835 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 -681.6286 -681.5763 -681.5501 -530.9238 -530.6259 -530.4981 -530.4902 -530.4331 -530.4004 -530.2209 -530.2024 -530.1532 -192.1795 -35.6242 -34.3249 -34.2740 -31.3052 -30.7636 -30.5831 -30.5218 -30.2768 -30.2070 -30.0626 -29.8892 -29.7606 -17.6476 -17.2003 -16.3793 -16.2872 -16.2440 -16.1946 -16.1568 -15.9644 -15.9185 -15.8892 -15.8768 -15.2586 -14.9732 -13.6428 -13.2912 -13.1051 -12.9647 -12.9209 -12.6557 -12.5222 -12.4307 -12.2742 -12.0886 -11.9707 -11.8646 -11.5863 -11.4772 -11.0931 -10.4643 -10.4170 -10.3602 -10.3056 -10.2601 -10.1088 -10.0696 -9.9867 2.6734 3.4459 3.9012 4.6237 4.7750 5.0354 5.2076 5.9389 6.4297 6.9999 7.4275 7.5896 7.8670 8.1475 8.4792 8.8631 9.1928 9.2801 9.7258 9.7658 10.2449 10.9700 11.6610 13.6215 14.2188 15.1654 21.5101 22.2243 22.5798 23.1719 23.2587 23.4473 23.5111 24.2749 24.3598 24.4482 25.1318 25.2096 25.4139 25.6787 25.7406 26.1873 26.4293 26.5930 27.3267 27.4351 27.8370 28.1610 28.3677 28.5641 29.0886 29.4965 29.7057 30.1094 30.5297 30.7241 31.0529 31.1386 31.3608 31.6840 31.8564 32.1816 32.2257 32.4682 32.8360 33.0463 33.1807 33.3770 33.6413 33.6555 34.2207 34.3005 34.8432 35.1132 35.4268 35.8316 35.9557 36.1942 36.5080 36.8206 37.1897 37.5294 38.4685 38.7748 39.3695 40.0136 41.1150 41.6936 45.0827 45.6124 45.8155 46.7558 47.5476 47.5647 47.9436 48.0407 48.1148 48.1598 48.2132 48.2490 48.2852 48.3361 48.4138 48.4658 48.5102 48.6471 48.6990 48.8283 48.8499 48.9655 49.0587 49.1094 49.1659 49.2100 49.5426 50.0146 50.2146 50.8866 51.2185 51.5471 52.1930 52.8511 53.0947 53.4717 53.6402 54.4880 54.8637 55.4160 56.1865 56.8563 60.5467 65.0970 66.0680 67.4627 67.8219 68.0704 68.7900 68.9590 68.9946 69.1610 70.2457 70.6970 70.8066 72.5339 73.6123 74.1769 74.4802 74.6619 74.8082 74.8362 75.6610 77.5531 81.2352 82.8061 88.1950 88.7285 88.9019 270.2733 686.5259 688.8679 690.7250 692.2986 693.5805 694.3335 695.6957 696.7952 699.5199 890.6574 891.5289 899.5629 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 H H O H O H H H O H O H O H O H H O H H O H H 0.705731 -0.402272 -0.397433 -0.405319 -0.830441 0.525791 0.521229 0.472643 0.461967 0.470804 -0.905029 0.473636 -0.935412 0.473698 0.473369 0.471129 -0.911596 0.459298 -0.871582 0.476481 -0.897012 0.472180 -0.906885 0.459968 0.465549 -0.893276 0.477617 0.474671 -0.911279 0.467492 0.464286 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2943 9.4023 9.3974 9.4053 8.8304 0.4742 0.4788 0.5274 0.5380 0.5292 8.9050 0.5264 8.9354 0.5263 0.5266 0.5289 8.9116 0.5407 8.8716 0.5235 8.8970 0.5278 8.9069 0.5400 0.5345 8.8933 0.5224 0.5253 8.9113 0.5325 0.5357 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7057 -0.4023 -0.3974 -0.4053 -0.8304 0.5258 0.5212 0.4726 0.4620 0.4708 -0.9050 0.4736 -0.9354 0.4737 0.4734 0.4711 -0.9116 0.4593 -0.8716 0.4765 -0.8970 0.4722 -0.9069 0.4600 0.4655 -0.8933 0.4776 0.4747 -0.9113 0.4675 0.4643 3.6707 0.9997 1.0047 0.9948 1.7906 0.7424 0.7524 0.7620 0.8133 0.8048 1.6662 0.8032 1.6414 0.8008 0.7622 0.8036 1.6370 0.7758 1.6886 0.7695 1.6901 0.7618 1.6420 0.7766 0.8041 1.7034 0.7949 0.7598 1.6384 0.8009 0.7805 3.6707 0.9997 1.0047 0.9948 1.7906 0.7424 0.7524 0.7620 0.8133 0.8048 1.6662 0.8032 1.6414 0.8008 0.7622 0.8036 1.6370 0.7758 1.6886 0.7695 1.6901 0.7618 1.6420 0.7766 0.8041 1.7034 0.7949 0.7598 1.6384 0.8009 0.7805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9350 0.9475 0.9404 0.7616 0.4667 0.5024 0.2689 0.2415 0.7607 0.6562 0.1563 0.6394 0.1608 0.6250 0.7594 0.1761 0.6477 0.6570 0.1489 0.1399 0.7704 0.7383 0.1550 0.7605 0.1125 0.7692 0.6813 0.1201 0.6371 0.7579 0.6861 0.7518 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 18 19 18 26 20 21 20 29 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013340248 -1010.511282348690 -1.46491 -0.26519 -1.73010 19.78603 -17.41637 2.36967 -3.78805 3.45687 -0.33118 2.95267 7.50508 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0106,-1.6706,.1902;1.3089,-2.1617,.3215;-.881,-2.7353,.0646;-.3299,-.8958,1.295;-.0884,-.8205,-1.0376;-.2566,.2161,-.9089;.6206,-.9556,-1.7772;-3.3791,-.9766,-1.1299;2.9018,1.1293,-1.2215;.1767,2.1368,2.0369;1.6415,-1.0088,-2.8517;2.1315,-.1626,-2.6793;-.514,1.6018,-.7815;-1.412,1.6502,-.3752;2.2598,-1.7142,-2.6306;.085,1.9332,-.0765;2.7973,1.3017,-2.1856;2.0533,1.9108,-2.2354;-3.6344,-.9796,-.2009;-3.0243,-1.6066,.202;.9333,2.3387,1.4384;1.1068,3.28,1.5392;-1.305,1.7522,2.8738;-1.1757,.8406,3.1559;-1.9229,1.6801,2.1195;-2.8525,1.4946,.5699;-3.1747,.593,.334;-3.5742,2.0975,.364;3.0188,.7425,.4737;2.3015,1.2623,.8802;2.7114,-.1684,.52; 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 1083.7263282557 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.911e-02 Time for diagonalization 0.016 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 0.027 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0106,-1.6706,.1902;1.3089,-2.1617,.3215;-.881,-2.7353,.0646;-.3299,-.8958,1.295;-.0884,-.8205,-1.0376;-.2566,.2161,-.9089;.6206,-.9556,-1.7772;-3.3791,-.9766,-1.1299;2.9018,1.1293,-1.2215;.1767,2.1368,2.0369;1.6415,-1.0088,-2.8517;2.1315,-.1626,-2.6793;-.514,1.6018,-.7815;-1.412,1.6502,-.3752;2.2598,-1.7142,-2.6306;.085,1.9332,-.0765;2.7973,1.3017,-2.1856;2.0533,1.9108,-2.2354;-3.6344,-.9796,-.2009;-3.0243,-1.6066,.202;.9333,2.3387,1.4384;1.1068,3.28,1.5392;-1.305,1.7522,2.8738;-1.1757,.8406,3.1559;-1.9229,1.6801,2.1195;-2.8525,1.4946,.5699;-3.1747,.593,.334;-3.5742,2.0975,.364;3.0188,.7425,.4737;2.3015,1.2623,.8802;2.7114,-.1684,.52; 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 2217 GEPOL Volume 1393.6218 GEPOL Surface-area 1041.3236 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60102264 1083.72632826 -2094.32735090 -3559.68624721 1465.35889631 -0.07978793 -2014.91872438 1004.31770173 2.00625631 60.999912933541 60.999912933541 121.999825867081 -64.262553379102 -5.528880683750 -69.791434062852 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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-16.1579 -15.9842 -15.9192 -15.8995 -15.8774 -15.2572 -14.9725 -13.6435 -13.2964 -13.1027 -12.9627 -12.9221 -12.6565 -12.5239 -12.4364 -12.2752 -12.0891 -11.9716 -11.8656 -11.5876 -11.4758 -11.1016 -10.4664 -10.4193 -10.3578 -10.3036 -10.2600 -10.1019 -10.0759 -9.9917 2.6713 3.4406 3.9022 4.6229 4.7776 5.0508 5.2109 5.9342 6.4238 6.9989 7.4243 7.5996 7.8700 8.1547 8.4929 8.8568 9.1960 9.2813 9.7397 9.7591 10.2384 10.9697 11.6625 13.6273 14.1929 15.1752 21.5199 22.2233 22.5819 23.1704 23.2696 23.4440 23.5126 24.2675 24.3546 24.4454 25.1288 25.2018 25.3984 25.6692 25.7360 26.1969 26.4241 26.6029 27.3242 27.4452 27.8361 28.1774 28.3557 28.5650 29.0692 29.5092 29.6968 30.1211 30.5268 30.7212 31.0570 31.1437 31.3653 31.6945 31.8669 32.1705 32.2278 32.4752 32.8272 33.0396 33.1919 33.3770 33.6476 33.6667 34.2079 34.2983 34.8495 35.1270 35.4287 35.8301 35.9516 36.1892 36.5132 36.8063 37.2224 37.5380 38.4699 38.7525 39.3374 40.1430 41.0918 41.7635 45.0688 45.6519 45.8224 46.7696 47.5524 47.5807 47.9542 48.0446 48.1137 48.1626 48.2099 48.2476 48.2873 48.3357 48.4138 48.4721 48.5084 48.6611 48.6958 48.8218 48.8518 48.9539 49.0690 49.1028 49.1744 49.2248 49.5379 49.9993 50.1841 50.8929 51.1769 51.5221 52.1677 52.8577 53.0952 53.4671 53.6369 54.5066 54.8529 55.4065 56.1781 56.8490 60.5705 65.0821 66.0774 67.4568 67.8646 68.1156 68.7781 68.9133 68.9849 69.1696 70.2286 70.6840 70.7877 72.5349 73.6516 74.1784 74.5230 74.6887 74.8153 74.8618 75.6257 77.5010 81.1427 82.8302 88.1950 88.7573 88.8815 270.2726 686.5299 688.8626 690.7291 692.3111 693.6208 694.3286 695.7419 696.8035 699.5029 890.6653 891.5306 899.5635 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 H H O H O H H H O H O H O H O H H O H H O H H 0.705566 -0.402712 -0.398298 -0.404083 -0.829804 0.525603 0.521265 0.472673 0.461873 0.471310 -0.905155 0.473486 -0.935467 0.473397 0.473225 0.471121 -0.911759 0.459511 -0.871389 0.476710 -0.897245 0.472149 -0.906195 0.460211 0.465631 -0.893287 0.477507 0.474557 -0.912077 0.467514 0.464162 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2944 9.4027 9.3983 9.4041 8.8298 0.4744 0.4787 0.5273 0.5381 0.5287 8.9052 0.5265 8.9355 0.5266 0.5268 0.5289 8.9118 0.5405 8.8714 0.5233 8.8972 0.5279 8.9062 0.5398 0.5344 8.8933 0.5225 0.5254 8.9121 0.5325 0.5358 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7056 -0.4027 -0.3983 -0.4041 -0.8298 0.5256 0.5213 0.4727 0.4619 0.4713 -0.9052 0.4735 -0.9355 0.4734 0.4732 0.4711 -0.9118 0.4595 -0.8714 0.4767 -0.8972 0.4721 -0.9062 0.4602 0.4656 -0.8933 0.4775 0.4746 -0.9121 0.4675 0.4642 3.6709 0.9993 1.0033 0.9964 1.7920 0.7426 0.7523 0.7619 0.8136 0.8043 1.6661 0.8033 1.6415 0.8011 0.7623 0.8035 1.6367 0.7756 1.6887 0.7688 1.6904 0.7619 1.6433 0.7763 0.8041 1.7031 0.7950 0.7598 1.6377 0.8009 0.7814 3.6709 0.9993 1.0033 0.9964 1.7920 0.7426 0.7523 0.7619 0.8136 0.8043 1.6661 0.8033 1.6415 0.8011 0.7623 0.8035 1.6367 0.7756 1.6887 0.7688 1.6904 0.7619 1.6433 0.7763 0.8041 1.7031 0.7950 0.7598 1.6377 0.8009 0.7814 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9325 0.9476 0.9422 0.7622 0.4668 0.5029 0.2691 0.2413 0.7607 0.6554 0.1573 0.6378 0.1619 0.6246 0.7595 0.1766 0.6481 0.6565 0.1488 0.1406 0.7703 0.7390 0.1549 0.7605 0.1132 0.7690 0.6816 0.1198 0.6373 0.7580 0.6854 0.7504 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 18 19 18 26 20 21 20 29 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013352089 -1010.511513026242 -1.59264 -0.18888 -1.78152 19.76828 -17.38609 2.38219 -3.77896 3.44120 -0.33775 2.99378 7.60958 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0302,-1.662,.1857;1.3414,-2.1243,.3131;-.8353,-2.7513,.0688;-.3198,-.8924,1.2883;-.0949,-.8204,-1.0452;-.2634,.2165,-.9159;.6162,-.9497,-1.7838;-3.3928,-.9645,-1.1268;2.8968,1.1159,-1.2053;.1721,2.1274,2.0293;1.6443,-1.0057,-2.854;2.1356,-.1611,-2.6714;-.5233,1.6053,-.7918;-1.4196,1.6485,-.3815;2.2602,-1.7106,-2.6222;.0766,1.934,-.0845;2.8008,1.2946,-2.1685;2.058,1.9076,-2.2252;-3.6463,-.9738,-.1976;-3.0342,-1.6017,.2011;.9258,2.3286,1.4249;1.0968,3.2712,1.5198;-1.2905,1.7537,2.8722;-1.1667,.8456,3.1579;-1.9139,1.6845,2.1241;-2.8577,1.497,.5778;-3.1835,.5964,.3432;-3.5725,2.1047,.3646;3.0104,.7244,.4864;2.2931,1.2506,.8898;2.6908,-.1839,.5135; 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 1084.5311833128 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.910e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.035 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0302,-1.662,.1857;1.3414,-2.1243,.3131;-.8353,-2.7513,.0688;-.3198,-.8924,1.2883;-.0949,-.8204,-1.0452;-.2634,.2165,-.9159;.6162,-.9497,-1.7838;-3.3928,-.9645,-1.1268;2.8968,1.1159,-1.2053;.1721,2.1274,2.0293;1.6443,-1.0057,-2.854;2.1356,-.1611,-2.6714;-.5233,1.6053,-.7918;-1.4196,1.6485,-.3815;2.2602,-1.7106,-2.6222;.0766,1.934,-.0845;2.8008,1.2946,-2.1685;2.058,1.9076,-2.2252;-3.6463,-.9738,-.1976;-3.0342,-1.6017,.2011;.9258,2.3286,1.4249;1.0968,3.2712,1.5198;-1.2905,1.7537,2.8722;-1.1667,.8456,3.1579;-1.9139,1.6845,2.1241;-2.8577,1.497,.5778;-3.1835,.5964,.3432;-3.5725,2.1047,.3646;3.0104,.7244,.4864;2.2931,1.2506,.8898;2.6908,-.1839,.5135; 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 2216 GEPOL Volume 1393.0028 GEPOL Surface-area 1040.7621 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60143184 1084.53118331 -2095.13261516 -3561.25655102 1466.12393587 -0.08025294 -2014.91462230 1004.31319046 2.00626124 60.999888917398 60.999888917398 121.999777834795 -64.261778011645 -5.529027888300 -69.790805899945 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 -681.6363 -681.6014 -681.5355 -530.9611 -530.6314 -530.5042 -530.4823 -530.4236 -530.4065 -530.2163 -530.2116 -530.1686 -192.1879 -35.6290 -34.3424 -34.2562 -31.3195 -30.7649 -30.5860 -30.5166 -30.2720 -30.2206 -30.0639 -29.8921 -29.7461 -17.6472 -17.1885 -16.3598 -16.2607 -16.2330 -16.1937 -16.1578 -16.0154 -15.9216 -15.9132 -15.8745 -15.2523 -14.9741 -13.6444 -13.3072 -13.1092 -12.9628 -12.9219 -12.6621 -12.5252 -12.4425 -12.2757 -12.0879 -11.9744 -11.8668 -11.5864 -11.4762 -11.1256 -10.4673 -10.4200 -10.3539 -10.2991 -10.2581 -10.1001 -10.0805 -9.9891 2.6717 3.4371 3.9023 4.6262 4.7817 5.0831 5.2180 5.9228 6.4168 6.9989 7.4229 7.6129 7.8897 8.1617 8.5159 8.8622 9.1962 9.2916 9.7503 9.7699 10.2269 10.9657 11.6529 13.6336 14.1467 15.1807 21.5234 22.2185 22.5861 23.1710 23.2856 23.4481 23.5194 24.2548 24.3498 24.4337 25.1144 25.1943 25.3713 25.6594 25.7246 26.2084 26.4181 26.6107 27.3231 27.4511 27.8358 28.2019 28.3307 28.5693 29.0580 29.5384 29.6871 30.1540 30.5293 30.7196 31.0770 31.1723 31.3775 31.7022 31.8673 32.1566 32.2571 32.4947 32.8304 33.0385 33.2187 33.3744 33.6596 33.6879 34.2112 34.3178 34.8722 35.1315 35.4276 35.8272 35.9247 36.2104 36.5151 36.7736 37.2669 37.5450 38.4357 38.6991 39.2511 40.3851 41.0420 41.9501 45.0341 45.6720 45.8293 46.7836 47.5606 47.6208 47.9626 48.0546 48.1103 48.1682 48.2057 48.2501 48.2944 48.3360 48.4142 48.4720 48.5061 48.6680 48.7107 48.8130 48.8685 48.9364 49.0635 49.0984 49.1581 49.2897 49.5187 49.9757 50.1255 50.9278 51.1282 51.4935 52.1299 52.8819 53.0959 53.4470 53.6318 54.5338 54.8588 55.3722 56.1463 56.8407 60.5866 65.0561 66.1084 67.4189 67.9075 68.1366 68.7911 68.8783 69.0382 69.1836 70.2052 70.6710 70.7759 72.5364 73.6919 74.2066 74.5573 74.7547 74.8869 74.9326 75.5810 77.3839 80.9902 82.8606 88.1884 88.7550 88.8770 270.2517 686.5310 688.8627 690.7397 692.3564 693.6905 694.3457 695.8183 696.8387 699.4951 890.6815 891.5041 899.5543 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.706026 -0.404209 -0.399508 -0.401822 -0.828818 0.525253 0.521205 0.472743 0.461858 0.472301 -0.905315 0.473385 -0.935515 0.472726 0.472819 0.471106 -0.911865 0.459749 -0.870969 0.477349 -0.897723 0.472074 -0.905431 0.461043 0.466058 -0.893411 0.477275 0.474328 -0.913736 0.467388 0.463638 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2940 9.4042 9.3995 9.4018 8.8288 0.4747 0.4788 0.5273 0.5381 0.5277 8.9053 0.5266 8.9355 0.5273 0.5272 0.5289 8.9119 0.5403 8.8710 0.5227 8.8977 0.5279 8.9054 0.5390 0.5339 8.8934 0.5227 0.5257 8.9137 0.5326 0.5364 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7060 -0.4042 -0.3995 -0.4018 -0.8288 0.5253 0.5212 0.4727 0.4619 0.4723 -0.9053 0.4734 -0.9355 0.4727 0.4728 0.4711 -0.9119 0.4597 -0.8710 0.4773 -0.8977 0.4721 -0.9054 0.4610 0.4661 -0.8934 0.4773 0.4743 -0.9137 0.4674 0.4636 3.6703 0.9982 1.0010 0.9996 1.7941 0.7431 0.7524 0.7618 0.8140 0.8033 1.6661 0.8032 1.6417 0.8017 0.7628 0.8035 1.6365 0.7755 1.6891 0.7670 1.6909 0.7619 1.6452 0.7754 0.8038 1.7025 0.7953 0.7600 1.6361 0.8012 0.7839 3.6703 0.9982 1.0010 0.9996 1.7941 0.7431 0.7524 0.7618 0.8140 0.8033 1.6661 0.8032 1.6417 0.8017 0.7628 0.8035 1.6365 0.7755 1.6891 0.7670 1.6909 0.7619 1.6452 0.7754 0.8038 1.7025 0.7953 0.7600 1.6361 0.8012 0.7839 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9256 0.9489 0.9455 0.7631 0.4671 0.5033 0.2694 0.2414 0.7606 0.6541 0.1588 0.6345 0.1642 0.6236 0.7598 0.1777 0.6493 0.6552 0.1484 0.1422 0.7701 0.7406 0.1547 0.7604 0.1146 0.7684 0.6818 0.1192 0.6377 0.7582 0.6844 0.7471 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 18 19 18 26 20 21 20 29 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013379951 -1010.511666143192 -1.84402 -0.02410 -1.86812 19.71024 -17.31208 2.39816 -3.74703 3.42301 -0.32401 3.05712 7.77059 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0607,-1.6483,.1817;1.3918,-2.0648,.3016;-.7661,-2.772,.0833;-.3029,-.882,1.2793;-.1063,-.8229,-1.0567;-.2752,.2142,-.9295;.6037,-.9465,-1.7973;-3.4128,-.9478,-1.1245;2.8945,1.0997,-1.1812;.166,2.1157,2.015;1.6471,-1.0002,-2.8565;2.1374,-.1553,-2.6661;-.5387,1.606,-.8055;-1.4321,1.6471,-.3895;2.2616,-1.7028,-2.6122;.064,1.9308,-.097;2.8051,1.2852,-2.1439;2.0657,1.9023,-2.2045;-3.6621,-.9639,-.1943;-3.0476,-1.5932,.1983;.9162,2.3139,1.402;1.0885,3.2568,1.4916;-1.2713,1.7548,2.8696;-1.1528,.8488,3.1627;-1.9042,1.6867,2.1303;-2.8665,1.5023,.588;-3.1991,.6049,.3518;-3.5728,2.1177,.3692;2.9973,.6969,.5048;2.2786,1.2293,.9003;2.6667,-.2081,.5163; 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 1085.8486480209 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.911e-02 Time for diagonalization 0.016 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 0.027 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0607,-1.6483,.1817;1.3918,-2.0648,.3016;-.7661,-2.772,.0833;-.3029,-.882,1.2793;-.1063,-.8229,-1.0567;-.2752,.2142,-.9295;.6037,-.9465,-1.7973;-3.4128,-.9478,-1.1245;2.8945,1.0997,-1.1812;.166,2.1157,2.015;1.6471,-1.0002,-2.8565;2.1374,-.1553,-2.6661;-.5387,1.606,-.8055;-1.4321,1.6471,-.3895;2.2616,-1.7028,-2.6122;.064,1.9308,-.097;2.8051,1.2852,-2.1439;2.0657,1.9023,-2.2045;-3.6621,-.9639,-.1943;-3.0476,-1.5932,.1983;.9162,2.3139,1.402;1.0885,3.2568,1.4916;-1.2713,1.7548,2.8696;-1.1528,.8488,3.1627;-1.9042,1.6867,2.1303;-2.8665,1.5023,.588;-3.1991,.6049,.3518;-3.5728,2.1177,.3692;2.9973,.6969,.5048;2.2786,1.2293,.9003;2.6667,-.2081,.5163; 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 2219 GEPOL Volume 1392.2071 GEPOL Surface-area 1040.9511 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60201793 1085.84864802 -2096.45066596 -3563.87096967 1467.42030371 -0.08049876 -2014.89649509 1004.29447716 2.00628057 60.999869560051 60.999869560051 121.999739120102 -64.259657398179 -5.529227790154 -69.788885188333 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 -681.6887 -681.6391 -681.4874 -530.9998 -530.6259 -530.4825 -530.4699 -530.4135 -530.3854 -530.2635 -530.1844 -530.1663 -192.2208 -35.6370 -34.3745 -34.2374 -31.3325 -30.7621 -30.5880 -30.5124 -30.2647 -30.2270 -30.0548 -29.8879 -29.7305 -17.6457 -17.1838 -16.3430 -16.2558 -16.2152 -16.1905 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47.9797 48.0619 48.1028 48.1724 48.2041 48.2587 48.3026 48.3421 48.4181 48.4664 48.5057 48.6660 48.7341 48.8029 48.8934 48.9133 49.0174 49.0941 49.1151 49.3845 49.5016 49.9475 50.0321 51.0124 51.0857 51.4491 52.0922 52.9252 53.1024 53.4250 53.6290 54.5327 54.9074 55.3303 56.0780 56.8259 60.5285 65.0274 66.1172 67.3394 67.9431 68.1591 68.7930 68.9392 69.1031 69.2404 70.1416 70.5992 70.7779 72.5369 73.7022 74.2502 74.5764 74.7922 74.9877 75.0826 75.5485 77.2461 80.8198 82.8551 88.1436 88.7335 88.8411 270.1704 686.5316 688.8778 690.7505 692.4302 693.7596 694.3745 695.9251 696.8812 699.4627 890.6889 891.4195 899.5085 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 H H O H O H H H O H O H O H O H H O H H O H H 0.708692 -0.406807 -0.400275 -0.399340 -0.828316 0.524931 0.521291 0.472791 0.461834 0.473435 -0.905393 0.473209 -0.935673 0.471712 0.472166 0.471196 -0.912121 0.459967 -0.870372 0.478126 -0.898243 0.471960 -0.904706 0.462340 0.466684 -0.893416 0.476927 0.473995 -0.916992 0.467121 0.463277 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2913 9.4068 9.4003 9.3993 8.8283 0.4751 0.4787 0.5272 0.5382 0.5266 8.9054 0.5268 8.9357 0.5283 0.5278 0.5288 8.9121 0.5400 8.8704 0.5219 8.8982 0.5280 8.9047 0.5377 0.5333 8.8934 0.5231 0.5260 8.9170 0.5329 0.5367 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7087 -0.4068 -0.4003 -0.3993 -0.8283 0.5249 0.5213 0.4728 0.4618 0.4734 -0.9054 0.4732 -0.9357 0.4717 0.4722 0.4712 -0.9121 0.4600 -0.8704 0.4781 -0.8982 0.4720 -0.9047 0.4623 0.4667 -0.8934 0.4769 0.4740 -0.9170 0.4671 0.4633 3.6664 0.9970 0.9994 1.0031 1.7962 0.7437 0.7522 0.7618 0.8144 0.8022 1.6662 0.8033 1.6415 0.8027 0.7634 0.8035 1.6363 0.7753 1.6895 0.7645 1.6918 0.7620 1.6474 0.7742 0.8031 1.7019 0.7956 0.7603 1.6331 0.8018 0.7876 3.6664 0.9970 0.9994 1.0031 1.7962 0.7437 0.7522 0.7618 0.8144 0.8022 1.6662 0.8033 1.6415 0.8027 0.7634 0.8035 1.6363 0.7753 1.6895 0.7645 1.6918 0.7620 1.6474 0.7742 0.8031 1.7019 0.7956 0.7603 1.6331 0.8018 0.7876 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9140 0.9518 0.9490 0.7630 0.4679 0.5042 0.2694 0.2410 0.7606 0.6525 0.1606 0.6300 0.1674 0.6225 0.7602 0.1790 0.6510 0.6532 0.1478 0.1444 0.7699 0.7429 0.1544 0.7604 0.1165 0.7674 0.6818 0.1185 0.6384 0.7585 0.6830 0.7409 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 18 19 18 26 20 21 20 29 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013417970 -1010.511767748116 -2.22559 0.23418 -1.99141 19.59268 -17.18876 2.40392 -3.72660 3.41802 -0.30858 3.13684 7.97322 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1532,-1.5968,.172;1.5526,-1.8469,.2695;-.5383,-2.8331,.1371;-.2636,-.8382,1.2498;-.1477,-.8324,-1.0955;-.3256,.2035,-.9773;.5669,-.9351,-1.8365;-3.4714,-.8975,-1.1188;2.8901,1.0464,-1.1025;.1531,2.0785,1.9661;1.649,-.9766,-2.8686;2.1438,-.1393,-2.6385;-.5895,1.6032,-.8507;-1.4725,1.6413,-.4151;2.2485,-1.6833,-2.5969;.0255,1.9133,-.1417;2.8208,1.2586,-2.0633;2.094,1.8899,-2.1285;-3.7038,-.9362,-.1845;-3.0773,-1.5672,.1867;.8893,2.2665,1.3233;1.0713,3.209,1.3994;-1.2128,1.7563,2.8593;-1.1119,.8563,3.1797;-1.8795,1.6882,2.1497;-2.8929,1.5191,.6205;-3.2431,.6303,.3784;-3.5763,2.1545,.3848;2.9601,.6004,.5675;2.243,1.162,.933;2.5796,-.289,.5289; 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 1090.1128147133 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.905e-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 0.010 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1532,-1.5968,.172;1.5526,-1.8469,.2695;-.5383,-2.8331,.1371;-.2636,-.8382,1.2498;-.1477,-.8324,-1.0955;-.3256,.2035,-.9773;.5669,-.9351,-1.8365;-3.4714,-.8975,-1.1188;2.8901,1.0464,-1.1025;.1531,2.0785,1.9661;1.649,-.9766,-2.8686;2.1438,-.1393,-2.6385;-.5895,1.6032,-.8507;-1.4725,1.6413,-.4151;2.2485,-1.6833,-2.5969;.0255,1.9133,-.1417;2.8208,1.2586,-2.0633;2.094,1.8899,-2.1285;-3.7038,-.9362,-.1845;-3.0773,-1.5672,.1867;.8893,2.2665,1.3233;1.0713,3.209,1.3994;-1.2128,1.7563,2.8593;-1.1119,.8563,3.1797;-1.8795,1.6882,2.1497;-2.8929,1.5191,.6205;-3.2431,.6303,.3784;-3.5763,2.1545,.3848;2.9601,.6004,.5675;2.243,1.162,.933;2.5796,-.289,.5289; 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 2209 GEPOL Volume 1393.0861 GEPOL Surface-area 1042.1188 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60253662 1090.11281471 -2100.71535133 -3572.31798144 1471.60263011 -0.08161363 -2014.79108211 1004.18854549 2.00638724 60.999841650820 60.999841650820 121.999683301640 -64.245866363357 -5.529523885788 -69.775390249145 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 -681.8993 -681.7848 -681.5746 -531.1436 -530.6325 -530.4835 -530.4537 -530.4066 -530.3742 -530.3256 -530.1660 -530.0390 -192.4934 -35.6710 -34.4992 -34.2374 -31.3814 -30.7554 -30.5963 -30.4963 -30.2383 -30.2234 -30.0004 -29.8603 -29.6564 -17.6543 -17.1766 -16.3061 -16.2810 -16.1983 -16.1679 -16.1382 -16.0698 -15.9651 -15.9162 -15.8063 -15.2620 -14.9846 -13.6779 -13.4037 -13.2408 -13.0381 -12.8944 -12.7259 -12.5574 -12.4187 -12.2924 -12.1242 -12.0528 -11.8841 -11.6280 -11.4794 -11.3231 -10.4658 -10.4152 -10.3300 -10.2729 -10.2427 -10.1315 -10.0396 -9.8979 2.6880 3.4695 3.8977 4.6490 4.7942 5.2133 5.5191 5.8592 6.3661 6.8904 7.3539 7.5585 8.0627 8.1908 8.5667 8.9360 9.2222 9.3278 9.7737 9.8653 10.1518 10.8131 11.2752 13.2861 13.4864 14.8453 21.5225 22.1682 22.5947 22.9970 23.2246 23.4056 23.5385 24.2066 24.2953 24.4783 24.9772 25.1669 25.2280 25.4458 25.6366 26.1726 26.3843 26.6325 27.2727 27.4568 27.8717 28.2084 28.3092 28.5984 29.1528 29.5793 29.7787 30.3602 30.5362 30.7407 31.1637 31.3724 31.5992 31.7314 31.9627 32.3632 32.5564 32.6563 32.9534 33.3353 33.4114 33.5113 33.6586 33.8457 34.3546 34.7827 35.0335 35.1092 35.3378 35.6003 35.9211 36.1903 36.3865 36.7893 37.3124 37.5351 38.0292 38.0872 38.9313 40.7586 40.8227 42.9330 44.5219 45.1944 45.3217 46.6632 47.5883 47.6963 47.9883 48.0410 48.0884 48.1827 48.1914 48.2763 48.3002 48.3480 48.3709 48.4405 48.4477 48.4880 48.6207 48.6900 48.8214 48.8759 48.9384 48.9726 49.0750 49.2987 49.4515 49.7662 49.8755 50.8464 51.2150 51.4852 52.3097 53.0024 53.0604 53.4789 53.5886 54.3726 55.1354 55.2066 55.6033 56.6066 59.9303 64.9434 65.8790 66.7378 67.8352 68.3739 68.7072 69.0727 69.4089 69.6418 70.0292 70.7060 70.8828 72.5127 73.6327 74.5446 74.6543 75.0127 75.1892 75.4713 75.6462 76.7326 80.2761 82.4825 87.4687 88.2008 88.6143 269.4107 686.5662 688.9986 690.7948 692.7011 694.0255 694.4652 696.3388 697.0253 699.3782 890.4712 890.6896 898.9509 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.738071 -0.419241 -0.410154 -0.390717 -0.828945 0.524458 0.521295 0.472776 0.460890 0.476432 -0.906172 0.472793 -0.936901 0.469155 0.471037 0.472247 -0.912847 0.460643 -0.869844 0.480099 -0.899933 0.471744 -0.901249 0.464919 0.467727 -0.893668 0.476088 0.473254 -0.935445 0.464400 0.467089 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2619 9.4192 9.4102 9.3907 8.8289 0.4755 0.4787 0.5272 0.5391 0.5236 8.9062 0.5272 8.9369 0.5308 0.5290 0.5278 8.9128 0.5394 8.8698 0.5199 8.8999 0.5283 8.9012 0.5351 0.5323 8.8937 0.5239 0.5267 8.9354 0.5356 0.5329 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7381 -0.4192 -0.4102 -0.3907 -0.8289 0.5245 0.5213 0.4728 0.4609 0.4764 -0.9062 0.4728 -0.9369 0.4692 0.4710 0.4722 -0.9128 0.4606 -0.8698 0.4801 -0.8999 0.4717 -0.9012 0.4649 0.4677 -0.8937 0.4761 0.4733 -0.9354 0.4644 0.4671 3.6238 0.9932 0.9874 1.0165 1.8008 0.7447 0.7517 0.7618 0.8167 0.7986 1.6661 0.8033 1.6402 0.8051 0.7647 0.8025 1.6355 0.7745 1.6893 0.7587 1.6935 0.7620 1.6545 0.7716 0.8017 1.6998 0.7963 0.7609 1.6159 0.8050 0.7970 3.6238 0.9932 0.9874 1.0165 1.8008 0.7447 0.7517 0.7618 0.8167 0.7986 1.6661 0.8033 1.6402 0.8051 0.7647 0.8025 1.6355 0.7745 1.6893 0.7587 1.6935 0.7620 1.6545 0.7716 0.8017 1.6998 0.7963 0.7609 1.6159 0.8050 0.7970 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8608 0.9478 0.9608 0.7601 0.4699 0.5070 0.2693 0.2401 0.7605 0.6474 0.1676 0.6180 0.1755 0.6193 0.7607 0.1825 0.6555 0.6470 0.1459 0.1504 0.7692 0.7475 0.1535 0.7600 0.1210 0.7655 0.6820 0.1167 0.6402 0.7591 0.6819 0.7072 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 18 19 18 26 20 21 20 29 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013556116 -1010.509906493221 -3.41734 1.01665 -2.40069 19.09485 -16.73641 2.35845 -3.68241 3.41664 -0.26577 3.37583 8.58068 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0797,-1.6385,.1798;1.4219,-2.0236,.2929;-.7201,-2.7791,.0916;-.294,-.8751,1.2747;-.113,-.8264,-1.0639;-.2855,.2099,-.9396;.5975,-.9463,-1.8049;-3.4243,-.9388,-1.1229;2.8975,1.09,-1.1634;.164,2.1104,2.001;1.646,-.9933,-2.8599;2.1382,-.1514,-2.6594;-.5506,1.6018,-.8149;-1.4418,1.6445,-.3953;2.2555,-1.6992,-2.6148;.0549,1.9253,-.1081;2.8078,1.2807,-2.1257;2.0722,1.9006,-2.182;-3.6703,-.9577,-.1919;-3.0535,-1.5866,.1975;.9112,2.3055,1.3815;1.0883,3.2475,1.4696;-1.2605,1.7559,2.867;-1.1435,.8502,3.1674;-1.9015,1.6852,2.1342;-2.8723,1.5066,.5947;-3.2078,.611,.3564;-3.5757,2.1248,.3746;2.9912,.6778,.5196;2.2735,1.2168,.9064;2.6496,-.2229,.5246; 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 1087.1072584490 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.904e-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 0.010 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0797,-1.6385,.1798;1.4219,-2.0236,.2929;-.7201,-2.7791,.0916;-.294,-.8751,1.2747;-.113,-.8264,-1.0639;-.2855,.2099,-.9396;.5975,-.9463,-1.8049;-3.4243,-.9388,-1.1229;2.8975,1.09,-1.1634;.164,2.1104,2.001;1.646,-.9933,-2.8599;2.1382,-.1514,-2.6594;-.5506,1.6018,-.8149;-1.4418,1.6445,-.3953;2.2555,-1.6992,-2.6148;.0549,1.9253,-.1081;2.8078,1.2807,-2.1257;2.0722,1.9006,-2.182;-3.6703,-.9577,-.1919;-3.0535,-1.5866,.1975;.9112,2.3055,1.3815;1.0883,3.2475,1.4696;-1.2605,1.7559,2.867;-1.1435,.8502,3.1674;-1.9015,1.6852,2.1342;-2.8723,1.5066,.5947;-3.2078,.611,.3564;-3.5757,2.1248,.3746;2.9912,.6778,.5196;2.2735,1.2168,.9064;2.6496,-.2229,.5246; 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 2221 GEPOL Volume 1392.0709 GEPOL Surface-area 1041.1166 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60256760 1087.10725845 -2097.70982605 -3566.39008411 1468.68025806 -0.08053540 -2014.91269692 1004.31012932 2.00626543 60.999869756788 60.999869756788 121.999739513576 -64.261152734369 -5.529701939672 -69.790854674042 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 -681.7267 -681.6466 -681.5109 -531.0038 -530.6283 -530.4817 -530.4680 -530.4165 -530.3810 -530.2704 -530.1641 -530.1622 -192.2195 -35.6611 -34.3949 -34.2628 -31.3393 -30.7620 -30.5905 -30.5153 -30.2618 -30.2247 -30.0521 -29.8858 -29.7269 -17.6490 -17.1826 -16.3397 -16.2626 -16.2163 -16.1915 -16.1520 -16.0427 -15.9415 -15.9169 -15.8711 -15.2674 -14.9956 -13.6529 -13.3391 -13.1437 -12.9877 -12.9175 -12.6861 -12.5262 -12.4466 -12.2810 -12.0957 -11.9902 -11.8759 -11.5833 -11.4926 -11.1835 -10.4639 -10.4111 -10.3442 -10.2901 -10.2480 -10.1145 -10.0693 -9.9671 2.6828 3.4482 3.9040 4.6414 4.7927 5.1678 5.2596 5.8961 6.4207 6.9899 7.4220 7.6218 7.9763 8.1614 8.5473 8.9083 9.2040 9.3144 9.7659 9.8170 10.2220 10.9493 11.5953 13.6696 13.9984 15.1613 21.5363 22.2044 22.5950 23.1259 23.3006 23.4388 23.5374 24.2360 24.3291 24.4428 25.0692 25.1969 25.3369 25.6416 25.6916 26.2248 26.4088 26.6347 27.3174 27.4621 27.8463 28.2228 28.2956 28.5890 29.0785 29.5890 29.6882 30.2368 30.5312 30.7128 31.1227 31.3431 31.4514 31.7247 31.8581 32.1327 32.3351 32.5310 32.8697 33.0347 33.2923 33.3658 33.6631 33.7592 34.2085 34.4312 34.9258 35.1228 35.4166 35.7838 35.8976 36.2840 36.4819 36.7241 37.3286 37.5532 38.2977 38.5049 39.0543 40.6791 40.9447 42.5081 44.9831 45.6589 45.8007 46.7732 47.5745 47.6891 47.9862 48.0585 48.1024 48.1652 48.2047 48.2594 48.3034 48.3442 48.4232 48.4556 48.5039 48.6648 48.7445 48.7975 48.9039 48.9087 49.0172 49.0970 49.1028 49.4004 49.5625 49.9393 50.0409 51.0233 51.1655 51.4469 52.1013 52.9757 53.1106 53.4146 53.6354 54.5215 54.9766 55.3003 56.0764 56.8395 60.5272 65.0163 66.1967 67.3307 67.9240 68.2055 68.8188 69.0486 69.1514 69.2982 70.1437 70.6015 70.8116 72.5371 73.6827 74.3046 74.5891 74.8309 75.0106 75.1382 75.5406 77.2050 80.7981 82.8950 88.2088 88.7564 88.8686 270.2075 686.5334 688.8949 690.7639 692.4917 693.7899 694.3981 695.9846 696.9120 699.4693 890.7203 891.3909 899.5296 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 H H O H O H H H O H O H O H O H H O H H O H H 0.707458 -0.407401 -0.398154 -0.398253 -0.827826 0.524899 0.521335 0.472867 0.461679 0.473874 -0.905698 0.473268 -0.936228 0.471295 0.472067 0.471555 -0.912212 0.460033 -0.870194 0.478608 -0.898448 0.472069 -0.904041 0.462694 0.466779 -0.893414 0.476790 0.473892 -0.919728 0.466767 0.463665 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2925 9.4074 9.3982 9.3983 8.8278 0.4751 0.4787 0.5271 0.5383 0.5261 8.9057 0.5267 8.9362 0.5287 0.5279 0.5284 8.9122 0.5400 8.8702 0.5214 8.8984 0.5279 8.9040 0.5373 0.5332 8.8934 0.5232 0.5261 8.9197 0.5332 0.5363 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7075 -0.4074 -0.3982 -0.3983 -0.8278 0.5249 0.5213 0.4729 0.4617 0.4739 -0.9057 0.4733 -0.9362 0.4713 0.4721 0.4716 -0.9122 0.4600 -0.8702 0.4786 -0.8984 0.4721 -0.9040 0.4627 0.4668 -0.8934 0.4768 0.4739 -0.9197 0.4668 0.4637 3.6675 0.9977 1.0014 1.0046 1.7974 0.7437 0.7521 0.7617 0.8147 0.8017 1.6659 0.8032 1.6407 0.8031 0.7636 0.8032 1.6363 0.7751 1.6895 0.7631 1.6924 0.7618 1.6486 0.7738 0.8029 1.7016 0.7957 0.7604 1.6306 0.8024 0.7896 3.6675 0.9977 1.0014 1.0046 1.7974 0.7437 0.7521 0.7617 0.8147 0.8017 1.6659 0.8032 1.6407 0.8031 0.7636 0.8032 1.6363 0.7751 1.6895 0.7631 1.6924 0.7618 1.6486 0.7738 0.8029 1.7016 0.7957 0.7604 1.6306 0.8024 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 0.9072 0.9569 0.9505 0.7633 0.4686 0.5045 0.2690 0.2408 0.7605 0.6517 0.1618 0.6281 0.1688 0.6219 0.7602 0.1796 0.6518 0.6519 0.1474 0.1456 0.7698 0.7440 0.1542 0.7602 0.1176 0.7672 0.6817 0.1183 0.6388 0.7586 0.6827 0.7360 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 18 19 18 26 20 21 20 29 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013445248 -1010.511847788980 -2.46047 0.39777 -2.06270 19.48909 -17.10023 2.38886 -3.70592 3.41233 -0.29359 3.16979 8.05698 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0893,-1.6333,.1785;1.4391,-1.9963,.2889;-.6925,-2.7857,.0981;-.2916,-.8709,1.2715;-.1189,-.829,-1.0682;-.2951,.2067,-.9455;.5924,-.9454,-1.8096;-3.4295,-.9346,-1.1219;2.9005,1.0837,-1.1513;.1637,2.1081,1.9925;1.6437,-.9882,-2.8624;2.1374,-.1487,-2.6556;-.5583,1.5989,-.8209;-1.4477,1.6436,-.3983;2.25,-1.6973,-2.6189;.0502,1.9212,-.116;2.8106,1.2775,-2.1133;2.0782,1.9009,-2.1667;-3.6736,-.955,-.1904;-3.055,-1.583,.1974;.9086,2.301,1.369;1.0897,3.2423,1.4567;-1.2554,1.7564,2.8652;-1.1384,.851,3.1682;-1.9002,1.6845,2.1356;-2.8756,1.5089,.5983;-3.2124,.6143,.3589;-3.5782,2.1283,.3784;2.9906,.6666,.5302;2.2731,1.2101,.9106;2.64,-.2312,.5277; 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 1087.7383060355 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.899e-02 Time for diagonalization 0.016 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 0.027 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0893,-1.6333,.1785;1.4391,-1.9963,.2889;-.6925,-2.7857,.0981;-.2916,-.8709,1.2715;-.1189,-.829,-1.0682;-.2951,.2067,-.9455;.5924,-.9454,-1.8096;-3.4295,-.9346,-1.1219;2.9005,1.0837,-1.1513;.1637,2.1081,1.9925;1.6437,-.9882,-2.8624;2.1374,-.1487,-2.6556;-.5583,1.5989,-.8209;-1.4477,1.6436,-.3983;2.25,-1.6973,-2.6189;.0502,1.9212,-.116;2.8106,1.2775,-2.1133;2.0782,1.9009,-2.1667;-3.6736,-.955,-.1904;-3.055,-1.583,.1974;.9086,2.301,1.369;1.0897,3.2423,1.4567;-1.2554,1.7564,2.8652;-1.1384,.851,3.1682;-1.9002,1.6845,2.1356;-2.8756,1.5089,.5983;-3.2124,.6143,.3589;-3.5782,2.1283,.3784;2.9906,.6666,.5302;2.2731,1.2101,.9106;2.64,-.2312,.5277; 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 2221 GEPOL Volume 1392.5113 GEPOL Surface-area 1041.5147 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60285748 1087.73830604 -2098.34116351 -3567.64691310 1469.30574959 -0.08060474 -2014.91083697 1004.30797949 2.00626788 60.999875396873 60.999875396873 121.999750793745 -64.260921894537 -5.529862783914 -69.790784678451 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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0.462774 0.466828 -0.893394 0.476722 0.473861 -0.921337 0.466413 0.463793 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2921 9.4079 9.3971 9.3980 8.8278 0.4751 0.4786 0.5271 0.5385 0.5260 8.9058 0.5267 8.9364 0.5289 0.5279 0.5282 8.9122 0.5399 8.8701 0.5211 8.8984 0.5279 8.9039 0.5372 0.5332 8.8934 0.5233 0.5261 8.9213 0.5336 0.5362 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7079 -0.4079 -0.3971 -0.3980 -0.8278 0.5249 0.5214 0.4729 0.4615 0.4740 -0.9058 0.4733 -0.9364 0.4711 0.4721 0.4718 -0.9122 0.4601 -0.8701 0.4789 -0.8984 0.4721 -0.9039 0.4628 0.4668 -0.8934 0.4767 0.4739 -0.9213 0.4664 0.4638 3.6667 0.9982 1.0027 1.0050 1.7978 0.7437 0.7519 0.7617 0.8149 0.8015 1.6659 0.8032 1.6404 0.8033 0.7636 0.8030 1.6363 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-2.10296 19.42962 -17.04951 2.38010 -3.70277 3.40609 -0.29668 3.18988 8.10804 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1002,-1.6247,.1769;1.462,-1.9501,.2831;-.6533,-2.7941,.112;-.2918,-.8617,1.2664;-.1322,-.8334,-1.0751;-.3144,.2015,-.9557;.5799,-.9444,-1.8174;-3.431,-.9329,-1.1205;2.9142,1.0729,-1.1311;.1652,2.1069,1.9766;1.6342,-.9769,-2.8674;2.1336,-.1441,-2.6477;-.5732,1.5928,-.831;-1.4599,1.6429,-.4038;2.2335,-1.6958,-2.6357;.0408,1.9144,-.1306;2.8175,1.2724,-2.0918;2.0906,1.9025,-2.1333;-3.6728,-.9532,-.1883;-3.0514,-1.5786,.1993;.9066,2.2953,1.348;1.0966,3.2347,1.4365;-1.252,1.7568,2.8624;-1.1307,.8505,3.163;-1.8988,1.6843,2.1341;-2.8812,1.5129,.6025;-3.2169,.6182,.3622;-3.5872,2.1305,.3877;2.9954,.6499,.5489;2.2777,1.1992,.919;2.6332,-.2434,.5378; 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 1088.7234153229 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.894e-02 Time for diagonalization 0.016 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 0.027 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1002,-1.6247,.1769;1.462,-1.9501,.2831;-.6533,-2.7941,.112;-.2918,-.8617,1.2664;-.1322,-.8334,-1.0751;-.3144,.2015,-.9557;.5799,-.9444,-1.8174;-3.431,-.9329,-1.1205;2.9142,1.0729,-1.1311;.1652,2.1069,1.9766;1.6342,-.9769,-2.8674;2.1336,-.1441,-2.6477;-.5732,1.5928,-.831;-1.4599,1.6429,-.4038;2.2335,-1.6958,-2.6357;.0408,1.9144,-.1306;2.8175,1.2724,-2.0918;2.0906,1.9025,-2.1333;-3.6728,-.9532,-.1883;-3.0514,-1.5786,.1993;.9066,2.2953,1.348;1.0966,3.2347,1.4365;-1.252,1.7568,2.8624;-1.1307,.8505,3.163;-1.8988,1.6843,2.1341;-2.8812,1.5129,.6025;-3.2169,.6182,.3622;-3.5872,2.1305,.3877;2.9954,.6499,.5489;2.2777,1.1992,.919;2.6332,-.2434,.5378; 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 2223 GEPOL Volume 1393.1950 GEPOL Surface-area 1041.8394 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60325684 1088.72341532 -2099.32667216 -3569.61625535 1470.28958318 -0.08048023 -2014.90871314 1004.30545630 2.00627080 60.999884103353 60.999884103353 121.999768206706 -64.260551582337 -5.530032715630 -69.790584297966 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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47.9978 48.0528 48.0982 48.1504 48.2031 48.2565 48.3007 48.3444 48.4286 48.4381 48.5011 48.6632 48.7546 48.7927 48.8949 48.9062 48.9903 49.0603 49.1024 49.3732 49.6685 49.9393 49.9933 50.9755 51.2892 51.4767 52.1731 53.0122 53.1010 53.4213 53.6442 54.5292 55.0482 55.2572 56.0487 56.8526 60.4646 64.9959 66.2183 67.3049 67.9192 68.2403 68.8324 69.0853 69.2239 69.4720 70.1145 70.5651 70.8278 72.5303 73.6857 74.3730 74.5719 74.8560 75.0157 75.0749 75.5261 77.1413 80.8071 82.8961 88.2373 88.7798 88.8241 270.1877 686.5438 688.9174 690.7723 692.5618 693.8041 694.4295 696.0344 696.9279 699.4736 890.7325 891.3212 899.5088 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.709007 -0.408722 -0.394634 -0.398545 -0.828126 0.525087 0.521482 0.472858 0.461219 0.473812 -0.905825 0.473452 -0.936578 0.471157 0.472208 0.472079 -0.912258 0.460031 -0.869994 0.479295 -0.897806 0.472286 -0.904183 0.462567 0.466713 -0.893283 0.476666 0.473930 -0.923635 0.465663 0.464077 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2910 9.4087 9.3946 9.3985 8.8281 0.4749 0.4785 0.5271 0.5388 0.5262 8.9058 0.5265 8.9366 0.5288 0.5278 0.5279 8.9123 0.5400 8.8700 0.5207 8.8978 0.5277 8.9042 0.5374 0.5333 8.8933 0.5233 0.5261 8.9236 0.5343 0.5359 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7090 -0.4087 -0.3946 -0.3985 -0.8281 0.5251 0.5215 0.4729 0.4612 0.4738 -0.9058 0.4735 -0.9366 0.4712 0.4722 0.4721 -0.9123 0.4600 -0.8700 0.4793 -0.8978 0.4723 -0.9042 0.4626 0.4667 -0.8933 0.4767 0.4739 -0.9236 0.4657 0.4641 3.6646 0.9988 1.0061 1.0041 1.7980 0.7434 0.7516 0.7618 0.8153 0.8017 1.6659 0.8031 1.6401 0.8033 0.7635 0.8026 1.6362 0.7750 1.6896 0.7613 1.6939 0.7616 1.6483 0.7740 0.8029 1.7018 0.7957 0.7604 1.6269 0.8036 0.7928 3.6646 0.9988 1.0061 1.0041 1.7980 0.7434 0.7516 0.7618 0.8153 0.8017 1.6659 0.8031 1.6401 0.8033 0.7635 0.8026 1.6362 0.7750 1.6896 0.7613 1.6939 0.7616 1.6483 0.7740 0.8029 1.7018 0.7957 0.7604 1.6269 0.8036 0.7928 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8964 0.9644 0.9495 0.7632 0.4687 0.5049 0.2690 0.2405 0.7605 0.6512 0.1631 0.6283 0.1685 0.6217 0.7600 0.1795 0.6521 0.6510 0.1473 0.1460 0.7699 0.7451 0.1539 0.7599 0.1183 0.7672 0.6816 0.1184 0.6391 0.7586 0.6836 0.7282 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 18 19 18 26 20 21 20 29 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013478760 -1010.511839954047 -2.74075 0.59609 -2.14466 19.30971 -16.96348 2.34623 -3.70883 3.39571 -0.31312 3.19412 8.11881 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0984,-1.6246,.176;1.4609,-1.9447,.2811;-.6497,-2.7956,.1136;-.2955,-.8616,1.2658;-.1375,-.835,-1.0763;-.3205,.2,-.957;.5746,-.9444,-1.8191;-3.4246,-.9359,-1.1195;2.9177,1.0713,-1.1236;.1691,2.1087,1.9725;1.6274,-.9722,-2.8697;2.129,-.1424,-2.6456;-.5777,1.5905,-.8331;-1.4637,1.6429,-.4044;2.2244,-1.6952,-2.6452;.0384,1.913,-.1353;2.8207,1.2704,-2.0845;2.0965,1.9037,-2.124;-3.6678,-.9551,-.1875;-3.0458,-1.5788,.2019;.9087,2.2964,1.3427;1.1007,3.2353,1.4317;-1.2534,1.7575,2.8596;-1.131,.8503,3.1583;-1.9011,1.6851,2.1316;-2.883,1.5135,.6022;-3.2168,.618,.3623;-3.592,2.1291,.3903;3.004,.6489,.5566;2.2856,1.1995,.9229;2.6383,-.2432,.5424; 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 1088.7738304478 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.893e-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 0.028 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0984,-1.6246,.176;1.4609,-1.9447,.2811;-.6497,-2.7956,.1136;-.2955,-.8616,1.2658;-.1375,-.835,-1.0763;-.3205,.2,-.957;.5746,-.9444,-1.8191;-3.4246,-.9359,-1.1195;2.9177,1.0713,-1.1236;.1691,2.1087,1.9725;1.6274,-.9722,-2.8697;2.129,-.1424,-2.6456;-.5777,1.5905,-.8331;-1.4637,1.6429,-.4044;2.2244,-1.6952,-2.6452;.0384,1.913,-.1353;2.8207,1.2704,-2.0845;2.0965,1.9037,-2.124;-3.6678,-.9551,-.1875;-3.0458,-1.5788,.2019;.9087,2.2964,1.3427;1.1007,3.2353,1.4317;-1.2534,1.7575,2.8596;-1.131,.8503,3.1583;-1.9011,1.6851,2.1316;-2.883,1.5135,.6022;-3.2168,.618,.3623;-3.592,2.1291,.3903;3.004,.6489,.5566;2.2856,1.1995,.9229;2.6383,-.2432,.5424; 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 2221 GEPOL Volume 1393.2181 GEPOL Surface-area 1041.8379 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60325544 1088.77383045 -2099.37708589 -3569.71836486 1470.34127897 -0.08048208 -2014.91174388 1004.30848845 2.00626776 60.999887639908 60.999887639908 121.999775279816 -64.260808279585 -5.530025462366 -69.790833741952 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 -681.7544 -681.6378 -681.5562 -531.0032 -530.6323 -530.4891 -530.4749 -530.4330 -530.3863 -530.2535 -530.1591 -530.1357 -192.2425 -35.6867 -34.4025 -34.3142 -31.3431 -30.7618 -30.5900 -30.5133 -30.2613 -30.2143 -30.0485 -29.8818 -29.7231 -17.6521 -17.1720 -16.3492 -16.2794 -16.2280 -16.1950 -16.1431 -16.0360 -15.9494 -15.8991 -15.8505 -15.3002 -15.0034 -13.6620 -13.3545 -13.1704 -13.0090 -12.9145 -12.7002 -12.5207 -12.4492 -12.2878 -12.1201 -11.9922 -11.8778 -11.5938 -11.5033 -11.2072 -10.4665 -10.4099 -10.3434 -10.2936 -10.2498 -10.1048 -10.0668 -9.9558 2.6836 3.4550 3.9042 4.6425 4.7968 5.2061 5.3068 5.8821 6.4268 6.9792 7.4251 7.6164 8.0166 8.1718 8.5581 8.9093 9.2124 9.3200 9.7848 9.8110 10.2304 10.9612 11.5585 13.6970 13.9036 15.1377 21.5405 22.2035 22.5924 23.0776 23.2738 23.4417 23.5668 24.2503 24.3180 24.4902 25.0408 25.1945 25.3569 25.6265 25.6725 26.2354 26.4146 26.6414 27.2882 27.4847 27.8513 28.2126 28.3050 28.5971 29.0856 29.5720 29.6957 30.2744 30.5205 30.6781 31.1334 31.3531 31.5458 31.7130 31.9379 32.1694 32.3436 32.5334 32.9275 33.0367 33.3294 33.3794 33.6310 33.7966 34.2342 34.5343 34.9299 35.0797 35.4032 35.7411 35.9414 36.3110 36.5029 36.7617 37.3463 37.5590 38.2206 38.3823 38.9606 40.7479 40.9112 42.7667 44.9767 45.6651 45.7784 46.7568 47.5698 47.7090 47.9997 48.0519 48.0979 48.1468 48.2032 48.2538 48.2984 48.3445 48.4294 48.4340 48.5008 48.6659 48.7561 48.7917 48.8925 48.9090 49.0013 49.0733 49.1043 49.3751 49.6729 49.9458 50.0033 50.9679 51.2972 51.4749 52.1810 53.0027 53.1004 53.4226 53.6519 54.5403 55.0516 55.2576 56.0643 56.8635 60.4836 64.9966 66.2317 67.3257 67.9240 68.2407 68.8298 69.0716 69.2053 69.4414 70.1276 70.5753 70.8260 72.5302 73.6810 74.3473 74.5550 74.8397 75.0065 75.0296 75.5182 77.1544 80.8310 82.9130 88.2515 88.8007 88.8483 270.2168 686.5457 688.9111 690.7704 692.5570 693.7870 694.4277 696.0198 696.9212 699.4848 890.7358 891.3423 899.5216 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.707857 -0.408244 -0.393439 -0.399264 -0.827996 0.525133 0.521497 0.472856 0.461014 0.473553 -0.905791 0.473517 -0.936579 0.471363 0.472365 0.472144 -0.912241 0.459981 -0.870015 0.479388 -0.897514 0.472376 -0.904333 0.462227 0.466501 -0.893206 0.476695 0.474035 -0.923379 0.465462 0.464037 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2921 9.4082 9.3934 9.3993 8.8280 0.4749 0.4785 0.5271 0.5390 0.5264 8.9058 0.5265 8.9366 0.5286 0.5276 0.5279 8.9122 0.5400 8.8700 0.5206 8.8975 0.5276 8.9043 0.5378 0.5335 8.8932 0.5233 0.5260 8.9234 0.5345 0.5360 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7079 -0.4082 -0.3934 -0.3993 -0.8280 0.5251 0.5215 0.4729 0.4610 0.4736 -0.9058 0.4735 -0.9366 0.4714 0.4724 0.4721 -0.9122 0.4600 -0.8700 0.4794 -0.8975 0.4724 -0.9043 0.4622 0.4665 -0.8932 0.4767 0.4740 -0.9234 0.4655 0.4640 3.6660 0.9993 1.0075 1.0030 1.7982 0.7433 0.7515 0.7618 0.8155 0.8020 1.6659 0.8031 1.6401 0.8032 0.7633 0.8026 1.6361 0.7750 1.6896 0.7613 1.6941 0.7615 1.6478 0.7744 0.8031 1.7021 0.7957 0.7603 1.6272 0.8038 0.7928 3.6660 0.9993 1.0075 1.0030 1.7982 0.7433 0.7515 0.7618 0.8155 0.8020 1.6659 0.8031 1.6401 0.8032 0.7633 0.8026 1.6361 0.7750 1.6896 0.7613 1.6941 0.7615 1.6478 0.7744 0.8031 1.7021 0.7957 0.7603 1.6272 0.8038 0.7928 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8970 0.9660 0.9482 0.7635 0.4685 0.5049 0.2691 0.2405 0.7604 0.6514 0.1633 0.6294 0.1677 0.6219 0.7599 0.1792 0.6517 0.6513 0.1475 0.1457 0.7700 0.7449 0.1539 0.7599 0.1180 0.7674 0.6816 0.1186 0.6390 0.7585 0.6841 0.7283 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 18 19 18 26 20 21 20 29 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013475759 -1010.511849771339 -2.73155 0.58861 -2.14294 19.30086 -16.95931 2.34156 -3.70739 3.38366 -0.32372 3.19059 8.10984 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0984,-1.6246,.176;1.4609,-1.9447,.2811;-.6497,-2.7956,.1136;-.2955,-.8616,1.2658;-.1375,-.835,-1.0763;-.3205,.2,-.957;.5746,-.9444,-1.8191;-3.4246,-.9359,-1.1195;2.9177,1.0713,-1.1236;.1691,2.1087,1.9725;1.6274,-.9722,-2.8697;2.129,-.1424,-2.6456;-.5777,1.5905,-.8331;-1.4637,1.6429,-.4044;2.2244,-1.6952,-2.6452;.0384,1.913,-.1353;2.8207,1.2704,-2.0845;2.0965,1.9037,-2.124;-3.6678,-.9551,-.1875;-3.0458,-1.5788,.2019;.9087,2.2964,1.3427;1.1007,3.2353,1.4317;-1.2534,1.7575,2.8596;-1.131,.8503,3.1583;-1.9011,1.6851,2.1316;-2.883,1.5135,.6022;-3.2168,.618,.3623;-3.592,2.1291,.3903;3.004,.6489,.5566;2.2856,1.1995,.9229;2.6383,-.2432,.5424; 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 1088.7738304478 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.893e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.026 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0984,-1.6246,.176;1.4609,-1.9447,.2811;-.6497,-2.7956,.1136;-.2955,-.8616,1.2658;-.1375,-.835,-1.0763;-.3205,.2,-.957;.5746,-.9444,-1.8191;-3.4246,-.9359,-1.1195;2.9177,1.0713,-1.1236;.1691,2.1087,1.9725;1.6274,-.9722,-2.8697;2.129,-.1424,-2.6456;-.5777,1.5905,-.8331;-1.4637,1.6429,-.4044;2.2244,-1.6952,-2.6452;.0384,1.913,-.1353;2.8207,1.2704,-2.0845;2.0965,1.9037,-2.124;-3.6678,-.9551,-.1875;-3.0458,-1.5788,.2019;.9087,2.2964,1.3427;1.1007,3.2353,1.4317;-1.2534,1.7575,2.8596;-1.131,.8503,3.1583;-1.9011,1.6851,2.1316;-2.883,1.5135,.6022;-3.2168,.618,.3623;-3.592,2.1291,.3903;3.004,.6489,.5566;2.2856,1.1995,.9229;2.6383,-.2432,.5424; 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 2221 GEPOL Volume 1393.2181 GEPOL Surface-area 1041.8379 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60328066 1088.77383045 -2099.37711111 -3569.71844028 1470.34132917 -0.08048078 -2014.91174900 1004.30846834 2.00626781 60.999887636629 60.999887636629 121.999775273257 -64.260815721984 -5.530023637954 -69.790839359938 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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