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:.5808,-1.7513,-.6998;1.7201,-2.1517,-1.3812;-.48,-2.6177,-.9222;.8518,-1.6798,.6755;.1758,-.4051,-1.2234;-.5515,.0884,-.6326;.9549,.2424,-1.3942;.5233,3.2477,.2868;2.9711,.0547,1.0993;-3.3291,-1.6056,-.0613;2.0951,1.2105,-1.5646;2.5277,1.1562,-.6729;-1.4776,.7419,.2047;-1.8411,1.5233,-.2911;2.7325,.8524,-2.1932;-2.2167,.1093,.4168;2.9617,1.0054,.9498;2.113,1.3075,1.3342;.4945,3.7065,-.572;1.0259,3.1408,-1.1453;-3.2723,-1.1199,.7695;-2.7232,-1.6946,1.3474;-2.0861,2.9553,-1.1315;-2.6471,3.5072,-.5748;-1.1789,3.3117,-.9977;-1.6158,-2.6659,2.3151;-1.6852,-3.5382,1.9134;-.7683,-2.3328,1.9992;.5037,1.9848,1.683;-.2347,1.4592,1.3165;.2347,2.2379,2.5716; 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 1075.6492047573 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 1.907e-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:.5808,-1.7513,-.6998;1.7201,-2.1517,-1.3812;-.48,-2.6177,-.9222;.8518,-1.6798,.6755;.1758,-.4051,-1.2234;-.5515,.0884,-.6326;.9549,.2424,-1.3942;.5233,3.2477,.2868;2.9711,.0547,1.0993;-3.3291,-1.6056,-.0613;2.0951,1.2105,-1.5646;2.5277,1.1562,-.6729;-1.4776,.7419,.2047;-1.8411,1.5233,-.2911;2.7325,.8524,-2.1932;-2.2167,.1093,.4168;2.9617,1.0054,.9498;2.113,1.3075,1.3342;.4945,3.7065,-.572;1.0259,3.1408,-1.1453;-3.2723,-1.1199,.7695;-2.7232,-1.6946,1.3474;-2.0861,2.9553,-1.1315;-2.6471,3.5072,-.5748;-1.1789,3.3117,-.9977;-1.6158,-2.6659,2.3151;-1.6852,-3.5382,1.9134;-.7683,-2.3328,1.9992;.5037,1.9848,1.683;-.2347,1.4592,1.3165;.2347,2.2379,2.5716; 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 2200 GEPOL Volume 1392.5120 GEPOL Surface-area 1039.1150 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60156321 1075.64920476 -2086.25076797 -3543.44137507 1457.19060710 -0.08008048 -2014.92192557 1004.32036236 2.00625418 61.000041867699 61.000041867699 122.000083735398 -64.261665722763 -5.530099611716 -69.791765334479 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 -681.6989 -681.5921 -681.5613 -531.0420 -530.6445 -530.5148 -530.5046 -530.4632 -530.2730 -530.2628 -530.2021 -530.1549 -192.2013 -35.6582 -34.3596 -34.3229 -31.4027 -30.6894 -30.6179 -30.5432 -30.2882 -30.2089 -30.0225 -29.9223 -29.7100 -17.6101 -17.2997 -16.6314 -16.4398 -16.2505 -16.1552 -16.0475 -15.9824 -15.9185 -15.8758 -15.7770 -15.2629 -14.9945 -13.6480 -13.4029 -12.9908 -12.9199 -12.7648 -12.6802 -12.5509 -12.3804 -12.2938 -12.1557 -12.1089 -11.8690 -11.6662 -11.5172 -11.2001 -10.5543 -10.3974 -10.2971 -10.2920 -10.2207 -10.1511 -10.0703 -9.9671 2.7333 3.4601 4.1277 4.4535 4.8251 5.0220 5.7856 5.9989 6.6019 6.6750 7.4132 7.7469 8.0128 8.1710 8.2791 8.6762 8.7878 9.0201 9.3583 9.9618 10.3628 10.5875 11.4899 13.0568 14.0190 15.0118 21.4004 22.4458 22.7190 23.0141 23.2548 23.5144 23.7640 23.7747 24.6536 24.9052 25.0574 25.3237 25.4629 25.9177 26.1172 26.3375 26.7555 26.9838 27.2539 27.5245 27.6842 27.9511 28.4837 28.5775 29.1294 29.3611 29.9416 30.0414 30.2734 30.6603 31.1457 31.3127 31.4304 31.6826 31.7269 32.0624 32.3157 32.4591 32.6223 32.8933 33.0179 33.2372 33.6601 34.0769 34.1040 34.5163 34.8894 34.9934 35.2066 35.5538 35.6645 36.2779 36.5855 36.8944 37.2646 37.5924 37.7363 38.3520 39.0445 40.8717 41.2166 42.0772 45.2174 45.8557 45.9549 46.4356 47.6239 47.7571 47.8016 47.9095 48.0360 48.1035 48.1639 48.2367 48.3205 48.3677 48.3838 48.4242 48.5421 48.5855 48.6531 48.6725 48.8282 48.9480 48.9584 49.0127 49.0781 49.2685 49.3085 49.5958 50.2160 50.7423 51.4741 51.6922 52.3031 52.4137 52.7283 53.4579 53.7787 54.1525 54.5085 54.6367 55.9839 57.1644 60.5035 65.5507 66.9964 67.1244 67.2612 68.0862 68.4134 68.5664 68.9041 69.3010 69.9188 70.0306 72.6183 72.8237 73.4237 73.6257 73.7796 74.0077 74.3836 74.8095 76.2358 76.9577 80.8441 82.8033 88.2197 88.8512 89.0758 270.2059 687.1461 688.2718 690.0474 692.4317 693.2662 694.4781 695.3801 697.1367 699.2310 890.5311 891.3806 899.4530 -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 0.699680 -0.394150 -0.394968 -0.409881 -0.822285 0.533722 0.522809 0.456204 0.465210 0.463204 -0.896089 0.476901 -0.945428 0.478403 0.478666 0.483989 -0.905985 0.468376 -0.911660 0.453116 -0.905496 0.465235 -0.907280 0.463046 0.461164 -0.878687 0.469714 0.468287 -0.888832 0.478202 0.474813 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 4.3003 9.3942 9.3950 9.4099 8.8223 0.4663 0.4772 0.5438 0.5348 0.5368 8.8961 0.5231 8.9454 0.5216 0.5213 0.5160 8.9060 0.5316 8.9117 0.5469 8.9055 0.5348 8.9073 0.5370 0.5388 8.8787 0.5303 0.5317 8.8888 0.5218 0.5252 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 0.6997 -0.3942 -0.3950 -0.4099 -0.8223 0.5337 0.5228 0.4562 0.4652 0.4632 -0.8961 0.4769 -0.9454 0.4784 0.4787 0.4840 -0.9060 0.4684 -0.9117 0.4531 -0.9055 0.4652 -0.9073 0.4630 0.4612 -0.8787 0.4697 0.4683 -0.8888 0.4782 0.4748 3.6741 1.0053 1.0043 0.9946 1.8093 0.7293 0.7490 0.8126 0.7725 0.7712 1.6960 0.7971 1.6571 0.7985 0.7571 0.7950 1.6482 0.8013 1.6326 0.7982 1.6500 0.8076 1.6435 0.7701 0.8126 1.6747 0.7645 0.7843 1.7019 0.7881 0.7604 3.6741 1.0053 1.0043 0.9946 1.8093 0.7293 0.7490 0.8126 0.7725 0.7712 1.6960 0.7971 1.6571 0.7985 0.7571 0.7950 1.6482 0.8013 1.6326 0.7982 1.6500 0.8076 1.6435 0.7701 0.8126 1.6747 0.7645 0.7843 1.7019 0.7881 0.7604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9703 0.9665 0.8979 0.7658 0.4688 0.5180 0.2556 0.2233 0.6958 0.1163 0.7634 0.7687 0.6189 0.7535 0.1750 0.6106 0.6045 0.1182 0.1824 0.1860 0.6717 0.1286 0.7475 0.1529 0.6605 0.1477 0.7713 0.6604 0.7648 0.7332 0.6636 0.7583 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 24 20 21 21 25 22 23 22 24 25 26 25 27 28 29 28 30 -0.013271150 -1010.510226219824 -6.62300 6.12661 -0.49639 20.23614 -19.12184 1.11430 6.77300 -5.54825 1.22475 1.72861 4.39378 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:.5795,-1.7507,-.6993;1.7183,-2.1507,-1.3814;-.4812,-2.6171,-.9224;.8499,-1.6803,.6765;.1753,-.4051,-1.2229;-.5522,.0887,-.6336;.9545,.2422,-1.3925;.5232,3.2488,.2866;2.9691,.0528,1.0996;-3.328,-1.6063,-.0605;2.0962,1.2098,-1.5634;2.5281,1.1548,-.6713;-1.4788,.7434,.2038;-1.8419,1.5245,-.2915;2.7336,.8504,-2.1912;-2.2173,.1102,.4163;2.9613,1.0039,.9512;2.1122,1.3059,1.3348;.4938,3.708,-.5722;1.0223,3.1408,-1.1468;-3.2705,-1.1199,.7687;-2.7199,-1.6931,1.3468;-2.0872,2.9568,-1.132;-2.6455,3.5071,-.5732;-1.1791,3.3112,-.9995;-1.6111,-2.6644,2.3148;-1.6852,-3.5379,1.9163;-.764,-2.3352,1.9935;.5041,1.9843,1.6834;-.2341,1.4595,1.3152;.2332,2.2383,2.5711; 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 1075.7578448655 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 1.907e-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:.5795,-1.7507,-.6993;1.7183,-2.1507,-1.3814;-.4812,-2.6171,-.9224;.8499,-1.6803,.6765;.1753,-.4051,-1.2229;-.5522,.0887,-.6336;.9545,.2422,-1.3925;.5232,3.2488,.2866;2.9691,.0528,1.0996;-3.328,-1.6063,-.0605;2.0962,1.2098,-1.5634;2.5281,1.1548,-.6713;-1.4788,.7434,.2038;-1.8419,1.5245,-.2915;2.7336,.8504,-2.1912;-2.2173,.1102,.4163;2.9613,1.0039,.9512;2.1122,1.3059,1.3348;.4938,3.708,-.5722;1.0223,3.1408,-1.1468;-3.2705,-1.1199,.7687;-2.7199,-1.6931,1.3468;-2.0872,2.9568,-1.132;-2.6455,3.5071,-.5732;-1.1791,3.3112,-.9995;-1.6111,-2.6644,2.3148;-1.6852,-3.5379,1.9163;-.764,-2.3352,1.9935;.5041,1.9843,1.6834;-.2341,1.4595,1.3152;.2332,2.2383,2.5711; 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 2200 GEPOL Volume 1392.2601 GEPOL Surface-area 1038.8285 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60160571 1075.75784487 -2086.35945058 -3543.64073027 1457.28127969 -0.08007472 -2014.92736336 1004.32575765 2.00624882 61.000041465774 61.000041465774 122.000082931548 -64.262329028251 -5.530143223050 -69.792472251301 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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-16.0452 -15.9868 -15.9211 -15.8819 -15.7784 -15.2652 -14.9952 -13.6474 -13.4025 -12.9930 -12.9225 -12.7640 -12.6824 -12.5524 -12.3799 -12.2953 -12.1568 -12.1122 -11.8693 -11.6687 -11.5195 -11.2047 -10.5554 -10.3978 -10.2965 -10.2920 -10.2224 -10.1511 -10.0713 -9.9686 2.7326 3.4631 4.1288 4.4539 4.8311 5.0236 5.7871 6.0025 6.6086 6.6749 7.4126 7.7457 8.0130 8.1709 8.2802 8.6781 8.7870 9.0183 9.3599 9.9667 10.3608 10.5816 11.4985 13.0561 14.0228 15.0104 21.4064 22.4465 22.7238 23.0099 23.2556 23.5122 23.7641 23.7708 24.6521 24.9027 25.0633 25.3270 25.4657 25.9236 26.1143 26.3367 26.7560 26.9856 27.2569 27.5273 27.6847 27.9506 28.4848 28.5790 29.1268 29.3656 29.9437 30.0394 30.2681 30.6725 31.1430 31.3161 31.4366 31.6809 31.7254 32.0620 32.3215 32.4664 32.6224 32.8943 33.0204 33.2418 33.6632 34.0800 34.1079 34.5136 34.8907 35.0003 35.2079 35.5581 35.6636 36.2750 36.5889 36.8958 37.2667 37.5867 37.7316 38.3528 39.0571 40.8695 41.2390 42.0869 45.2167 45.8566 45.9504 46.4338 47.6225 47.7572 47.8045 47.9089 48.0363 48.1040 48.1620 48.2355 48.3210 48.3683 48.3831 48.4252 48.5425 48.5874 48.6520 48.6721 48.8268 48.9461 48.9557 49.0091 49.0774 49.2669 49.3074 49.6093 50.2082 50.7315 51.4796 51.6913 52.3074 52.4160 52.7320 53.4647 53.7821 54.1563 54.5117 54.6337 55.9839 57.1577 60.5246 65.5784 66.9935 67.1211 67.2569 68.0887 68.4310 68.5813 68.9033 69.2965 69.9204 70.0303 72.6221 72.8260 73.4350 73.6206 73.7878 74.0237 74.3800 74.8131 76.2463 76.9474 80.8379 82.8139 88.2215 88.8555 89.0700 270.2110 687.1479 688.2880 690.0496 692.4302 693.2665 694.4772 695.3855 697.1373 699.2256 890.5213 891.3843 899.4491 -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 0.699560 -0.393931 -0.395149 -0.409967 -0.821611 0.533757 0.522864 0.456150 0.465207 0.463213 -0.896148 0.476821 -0.945589 0.478378 0.478590 0.484066 -0.905969 0.468380 -0.911452 0.453133 -0.905437 0.465226 -0.907355 0.463013 0.461127 -0.878966 0.469614 0.468309 -0.888816 0.478168 0.474815 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 4.3004 9.3939 9.3951 9.4100 8.8216 0.4662 0.4771 0.5438 0.5348 0.5368 8.8961 0.5232 8.9456 0.5216 0.5214 0.5159 8.9060 0.5316 8.9115 0.5469 8.9054 0.5348 8.9074 0.5370 0.5389 8.8790 0.5304 0.5317 8.8888 0.5218 0.5252 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 0.6996 -0.3939 -0.3951 -0.4100 -0.8216 0.5338 0.5229 0.4562 0.4652 0.4632 -0.8961 0.4768 -0.9456 0.4784 0.4786 0.4841 -0.9060 0.4684 -0.9115 0.4531 -0.9054 0.4652 -0.9074 0.4630 0.4611 -0.8790 0.4696 0.4683 -0.8888 0.4782 0.4748 3.6742 1.0055 1.0039 0.9947 1.8101 0.7294 0.7490 0.8126 0.7725 0.7711 1.6959 0.7972 1.6569 0.7986 0.7572 0.7949 1.6483 0.8013 1.6328 0.7981 1.6501 0.8077 1.6433 0.7701 0.8126 1.6743 0.7645 0.7845 1.7019 0.7882 0.7604 3.6742 1.0055 1.0039 0.9947 1.8101 0.7294 0.7490 0.8126 0.7725 0.7711 1.6959 0.7972 1.6569 0.7986 0.7572 0.7949 1.6483 0.8013 1.6328 0.7981 1.6501 0.8077 1.6433 0.7701 0.8126 1.6743 0.7645 0.7845 1.7019 0.7882 0.7604 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9706 0.9662 0.8971 0.7665 0.4690 0.5180 0.2555 0.2233 0.6959 0.1162 0.7634 0.7687 0.6189 0.7535 0.1751 0.6108 0.6043 0.1181 0.1822 0.1860 0.6716 0.1286 0.7476 0.1529 0.6606 0.1477 0.7713 0.6604 0.7650 0.7326 0.6636 0.7583 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 24 20 21 21 25 22 23 22 24 25 26 25 27 28 29 28 30 -0.013274617 -1010.510225948995 -6.61304 6.11477 -0.49827 20.22573 -19.12022 1.10551 6.76868 -5.54791 1.22078 1.72068 4.37361 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:.5772,-1.7499,-.6998;1.7147,-2.1504,-1.3831;-.4842,-2.6164,-.922;.8484,-1.6809,.6763;.1741,-.4049,-1.2222;-.5532,.0896,-.6351;.9536,.2418,-1.3902;.5223,3.2507,.2851;2.9649,.0479,1.1022;-3.3258,-1.6064,-.0595;2.0985,1.2079,-1.5608;2.5291,1.1527,-.668;-1.4811,.7462,.2028;-1.8437,1.5269,-.2923;2.7359,.8456,-2.1869;-2.2185,.1118,.4149;2.9598,.9993,.9538;2.1109,1.3025,1.3371;.492,3.7096,-.574;1.0194,3.1417,-1.149;-3.2664,-1.1199,.7689;-2.7142,-1.6922,1.3461;-2.0882,2.9602,-1.1336;-2.6471,3.5073,-.5736;-1.1807,3.3151,-.9995;-1.6034,-2.663,2.3142;-1.6813,-3.5375,1.9187;-.7566,-2.3371,1.9881;.5045,1.9836,1.683;-.2338,1.4596,1.3138;.232,2.2391,2.5697; 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 1075.9383963664 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 1.909e-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 0.013 sec Total time needed 0.030 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:.5772,-1.7499,-.6998;1.7147,-2.1504,-1.3831;-.4842,-2.6164,-.922;.8484,-1.6809,.6763;.1741,-.4049,-1.2222;-.5532,.0896,-.6351;.9536,.2418,-1.3902;.5223,3.2507,.2851;2.9649,.0479,1.1022;-3.3258,-1.6064,-.0595;2.0985,1.2079,-1.5608;2.5291,1.1527,-.668;-1.4811,.7462,.2028;-1.8437,1.5269,-.2923;2.7359,.8456,-2.1869;-2.2185,.1118,.4149;2.9598,.9993,.9538;2.1109,1.3025,1.3371;.492,3.7096,-.574;1.0194,3.1417,-1.149;-3.2664,-1.1199,.7689;-2.7142,-1.6922,1.3461;-2.0882,2.9602,-1.1336;-2.6471,3.5073,-.5736;-1.1807,3.3151,-.9995;-1.6034,-2.663,2.3142;-1.6813,-3.5375,1.9187;-.7566,-2.3371,1.9881;.5045,1.9836,1.683;-.2338,1.4596,1.3138;.232,2.2391,2.5697; 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 2202 GEPOL Volume 1391.9653 GEPOL Surface-area 1038.3798 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60167852 1075.93839637 -2086.54007489 -3543.99056491 1457.45049002 -0.07996343 -2014.93260840 1004.33092988 2.00624371 61.000044079745 61.000044079745 122.000088159490 -64.262980729621 -5.530198940594 -69.793179670214 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 -681.7099 -681.5967 -681.5598 -531.0580 -530.6387 -530.5110 -530.5037 -530.4574 -530.2748 -530.2605 -530.1932 -530.1628 -192.2064 -35.6625 -34.3654 -34.3239 -31.4222 -30.6899 -30.6210 -30.5389 -30.2942 -30.2145 -30.0249 -29.9256 -29.7161 -17.6275 -17.3150 -16.6361 -16.4338 -16.2526 -16.1545 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47.8081 47.9082 48.0328 48.1060 48.1617 48.2344 48.3229 48.3702 48.3839 48.4265 48.5442 48.5882 48.6493 48.6705 48.8287 48.9457 48.9514 49.0069 49.0772 49.2549 49.3039 49.6235 50.2035 50.7179 51.4843 51.6911 52.3117 52.4151 52.7333 53.4749 53.7839 54.1616 54.5155 54.6243 55.9834 57.1536 60.5592 65.6120 66.9768 67.1089 67.2559 68.0917 68.4531 68.6068 68.8997 69.2858 69.9206 70.0268 72.6276 72.8238 73.4428 73.6125 73.7968 74.0429 74.3885 74.8192 76.2788 76.9303 80.8235 82.8312 88.2153 88.8559 89.0686 270.2183 687.1493 688.3051 690.0505 692.4246 693.2711 694.4803 695.3856 697.1404 699.2096 890.5112 891.3874 899.4432 -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 0.699357 -0.393569 -0.395448 -0.410159 -0.820595 0.533772 0.523006 0.456128 0.465165 0.463324 -0.896273 0.476736 -0.945691 0.478200 0.478447 0.484103 -0.905973 0.468400 -0.911128 0.453183 -0.905364 0.465227 -0.907490 0.462922 0.461124 -0.879318 0.469502 0.468328 -0.888815 0.478103 0.474796 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 4.3006 9.3936 9.3954 9.4102 8.8206 0.4662 0.4770 0.5439 0.5348 0.5367 8.8963 0.5233 8.9457 0.5218 0.5216 0.5159 8.9060 0.5316 8.9111 0.5468 8.9054 0.5348 8.9075 0.5371 0.5389 8.8793 0.5305 0.5317 8.8888 0.5219 0.5252 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 0.6994 -0.3936 -0.3954 -0.4102 -0.8206 0.5338 0.5230 0.4561 0.4652 0.4633 -0.8963 0.4767 -0.9457 0.4782 0.4784 0.4841 -0.9060 0.4684 -0.9111 0.4532 -0.9054 0.4652 -0.9075 0.4629 0.4611 -0.8793 0.4695 0.4683 -0.8888 0.4781 0.4748 3.6743 1.0060 1.0035 0.9946 1.8113 0.7296 0.7490 0.8126 0.7726 0.7710 1.6955 0.7973 1.6567 0.7989 0.7573 0.7948 1.6483 0.8012 1.6332 0.7980 1.6502 0.8077 1.6431 0.7701 0.8127 1.6739 0.7646 0.7848 1.7019 0.7883 0.7604 3.6743 1.0060 1.0035 0.9946 1.8113 0.7296 0.7490 0.8126 0.7726 0.7710 1.6955 0.7973 1.6567 0.7989 0.7573 0.7948 1.6483 0.8012 1.6332 0.7980 1.6502 0.8077 1.6431 0.7701 0.8127 1.6739 0.7646 0.7848 1.7019 0.7883 0.7604 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9711 0.9657 0.8960 0.7676 0.4695 0.5180 0.2553 0.2232 0.6962 0.1159 0.7634 0.7686 0.6189 0.7537 0.1752 0.6113 0.6041 0.1182 0.1820 0.1861 0.6715 0.1288 0.7478 0.1530 0.6606 0.1476 0.7714 0.6604 0.7651 0.7320 0.6637 0.7584 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 24 20 21 21 25 22 23 22 24 25 26 25 27 28 29 28 30 -0.013278125 -1010.510234197061 -6.59589 6.09458 -0.50130 20.21845 -19.11940 1.09905 6.77271 -5.55442 1.21829 1.71565 4.36082 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:.5772,-1.7499,-.6998;1.7147,-2.1504,-1.3831;-.4842,-2.6164,-.922;.8484,-1.6809,.6763;.1741,-.4049,-1.2222;-.5532,.0896,-.6351;.9536,.2418,-1.3902;.5223,3.2507,.2851;2.9649,.0479,1.1022;-3.3258,-1.6064,-.0595;2.0985,1.2079,-1.5608;2.5291,1.1527,-.668;-1.4811,.7462,.2028;-1.8437,1.5269,-.2923;2.7359,.8456,-2.1869;-2.2185,.1118,.4149;2.9598,.9993,.9538;2.1109,1.3025,1.3371;.492,3.7096,-.574;1.0194,3.1417,-1.149;-3.2664,-1.1199,.7689;-2.7142,-1.6922,1.3461;-2.0882,2.9602,-1.1336;-2.6471,3.5073,-.5736;-1.1807,3.3151,-.9995;-1.6034,-2.663,2.3142;-1.6813,-3.5375,1.9187;-.7566,-2.3371,1.9881;.5045,1.9836,1.683;-.2338,1.4596,1.3138;.232,2.2391,2.5697; 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 1075.9383963664 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 1.909e-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 0.014 sec Total time needed 0.030 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:.5772,-1.7499,-.6998;1.7147,-2.1504,-1.3831;-.4842,-2.6164,-.922;.8484,-1.6809,.6763;.1741,-.4049,-1.2222;-.5532,.0896,-.6351;.9536,.2418,-1.3902;.5223,3.2507,.2851;2.9649,.0479,1.1022;-3.3258,-1.6064,-.0595;2.0985,1.2079,-1.5608;2.5291,1.1527,-.668;-1.4811,.7462,.2028;-1.8437,1.5269,-.2923;2.7359,.8456,-2.1869;-2.2185,.1118,.4149;2.9598,.9993,.9538;2.1109,1.3025,1.3371;.492,3.7096,-.574;1.0194,3.1417,-1.149;-3.2664,-1.1199,.7689;-2.7142,-1.6922,1.3461;-2.0882,2.9602,-1.1336;-2.6471,3.5073,-.5736;-1.1807,3.3151,-.9995;-1.6034,-2.663,2.3142;-1.6813,-3.5375,1.9187;-.7566,-2.3371,1.9881;.5045,1.9836,1.683;-.2338,1.4596,1.3138;.232,2.2391,2.5697; 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 2202 GEPOL Volume 1391.9653 GEPOL Surface-area 1038.3798 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60166325 1075.93839637 -2086.54005962 -3543.98963263 1457.44957301 -0.07996316 -2014.93149872 1004.32983547 2.00624479 61.000044079048 61.000044079048 122.000088158097 -64.262951718220 -5.530198291036 -69.793150009256 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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47.8084 47.9085 48.0332 48.1060 48.1621 48.2346 48.3231 48.3704 48.3843 48.4268 48.5444 48.5883 48.6500 48.6708 48.8289 48.9459 48.9519 49.0071 49.0776 49.2557 49.3046 49.6236 50.2038 50.7181 51.4848 51.6914 52.3118 52.4155 52.7336 53.4753 53.7841 54.1618 54.5161 54.6244 55.9835 57.1541 60.5602 65.6120 66.9770 67.1091 67.2561 68.0917 68.4539 68.6075 68.8998 69.2858 69.9206 70.0272 72.6276 72.8241 73.4429 73.6126 73.7969 74.0436 74.3893 74.8191 76.2793 76.9313 80.8246 82.8323 88.2154 88.8560 89.0687 270.2188 687.1497 688.3054 690.0508 692.4254 693.2718 694.4817 695.3856 697.1416 699.2138 890.5114 891.3870 899.4431 -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 0.699336 -0.393571 -0.395474 -0.410165 -0.820427 0.533743 0.522981 0.456120 0.465157 0.463326 -0.896314 0.476752 -0.945727 0.478202 0.478445 0.484106 -0.905976 0.468404 -0.911111 0.453182 -0.905325 0.465205 -0.907474 0.462922 0.461113 -0.879351 0.469508 0.468331 -0.888816 0.478102 0.474794 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 4.3007 9.3936 9.3955 9.4102 8.8204 0.4663 0.4770 0.5439 0.5348 0.5367 8.8963 0.5232 8.9457 0.5218 0.5216 0.5159 8.9060 0.5316 8.9111 0.5468 8.9053 0.5348 8.9075 0.5371 0.5389 8.8794 0.5305 0.5317 8.8888 0.5219 0.5252 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 0.6993 -0.3936 -0.3955 -0.4102 -0.8204 0.5337 0.5230 0.4561 0.4652 0.4633 -0.8963 0.4768 -0.9457 0.4782 0.4784 0.4841 -0.9060 0.4684 -0.9111 0.4532 -0.9053 0.4652 -0.9075 0.4629 0.4611 -0.8794 0.4695 0.4683 -0.8888 0.4781 0.4748 3.6744 1.0060 1.0035 0.9946 1.8115 0.7297 0.7490 0.8126 0.7726 0.7710 1.6955 0.7972 1.6567 0.7989 0.7573 0.7948 1.6483 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