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:-.919,-.8082,1.1555;-2.0269,-1.4988,.6868;-.98,-.7405,2.557;.2622,-1.4614,.7907;-.9397,.5748,.614;-1.4297,.7193,-.2947;.0161,1.0598,.5316;.2452,.1429,3.7532;-.1186,3.2644,-2.3759;1.0107,-1.9003,-1.3217;1.2357,1.6829,.3604;1.5395,1.3942,-.532;1.8134,.8646,-2.1499;1.5379,-.0841,-2.2265;1.8538,1.2651,1.0139;2.7164,.9153,-2.4793;-.2352,2.4918,-2.94;.5533,1.9391,-2.7547;.953,.612,4.2165;.67,1.5332,4.2121;.9914,-1.6743,-2.2582;.0395,-1.6554,-2.4745;-2.0554,.9905,-1.5949;-1.4215,1.5563,-2.099;-2.0447,.1281,-2.0545;-1.7815,-1.5787,-2.6119;-2.0993,-2.0795,-1.851;-2.2509,-1.9449,-3.3698;2.7815,.4974,2.1909;2.7641,-.4249,1.9087;2.1675,.5282,2.959; 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 1078.7489291540 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 1.874e-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:-.919,-.8082,1.1555;-2.0269,-1.4988,.6868;-.98,-.7405,2.557;.2622,-1.4614,.7907;-.9397,.5748,.614;-1.4297,.7193,-.2947;.0161,1.0598,.5316;.2452,.1429,3.7532;-.1186,3.2644,-2.3759;1.0107,-1.9003,-1.3217;1.2357,1.6829,.3604;1.5395,1.3942,-.532;1.8134,.8646,-2.1499;1.5379,-.0841,-2.2265;1.8538,1.2651,1.0139;2.7164,.9153,-2.4793;-.2352,2.4918,-2.94;.5533,1.9391,-2.7547;.953,.612,4.2165;.67,1.5332,4.2121;.9914,-1.6743,-2.2582;.0395,-1.6554,-2.4745;-2.0554,.9905,-1.5949;-1.4215,1.5563,-2.099;-2.0447,.1281,-2.0545;-1.7815,-1.5787,-2.6119;-2.0993,-2.0795,-1.851;-2.2509,-1.9449,-3.3698;2.7815,.4974,2.1909;2.7641,-.4249,1.9087;2.1675,.5282,2.959; 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 2162 GEPOL Volume 1376.4530 GEPOL Surface-area 1016.6083 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60521658 1078.74892915 -2089.35414573 -3550.08526508 1460.73111935 -0.08319277 -2014.92585828 1004.32064170 2.00625754 61.000019483695 61.000019483695 122.000038967391 -64.263276355229 -5.531397190734 -69.794673545963 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 -681.7595 -681.6829 -681.6605 -530.9016 -530.8609 -530.4471 -530.4276 -530.2932 -530.2755 -530.2327 -530.1957 -530.1706 -192.2454 -35.7261 -34.4139 -34.3841 -31.2328 -30.8599 -30.5970 -30.5052 -30.3347 -30.1797 -29.9864 -29.8022 -29.7183 -17.6915 -17.0545 -16.5697 -16.3832 -16.2780 -16.1908 -16.0744 -16.0205 -15.9348 -15.9153 -15.8233 -15.2858 -15.0310 -13.5667 -13.3575 -13.2524 -13.0401 -12.9501 -12.8019 -12.5104 -12.3400 -12.2556 -12.1626 -12.1179 -11.8304 -11.6004 -11.5400 -11.2069 -10.6317 -10.3394 -10.2467 -10.2235 -10.1584 -10.1272 -10.0378 -10.0239 2.7334 3.4614 3.9123 4.5626 5.0089 5.3534 5.7721 5.9929 6.3661 6.7709 7.4702 7.7240 7.8405 8.3901 8.5462 8.7725 8.9107 9.3612 9.6085 10.0452 10.2971 10.9579 11.8148 13.0459 14.2248 14.8512 21.7586 22.0341 22.2320 23.1448 23.4036 23.5899 23.7763 24.3003 24.5219 24.7929 24.9121 25.0586 25.3638 25.6407 25.9283 26.4574 26.5740 26.8533 27.2785 27.6768 27.7928 28.0647 28.1683 28.4808 28.7928 29.1334 29.8923 30.1399 30.2156 30.6374 30.8818 31.1175 31.2369 31.5985 32.0049 32.0715 32.4260 32.6442 32.7392 32.8382 33.0548 33.2800 33.4866 33.7037 33.9028 34.5328 34.6911 35.1549 35.3904 35.8507 36.3476 36.4918 36.9445 37.3080 37.6355 37.8354 38.4674 38.9019 40.6189 40.9476 41.5024 42.5228 44.8381 45.6903 46.0767 47.3875 47.4479 47.7823 47.9358 48.0081 48.0405 48.0952 48.1419 48.1881 48.2439 48.2973 48.3965 48.4698 48.5052 48.6450 48.6672 48.7382 48.8241 48.8744 48.9443 49.0863 49.2205 49.3519 49.7454 49.9686 50.1858 50.6004 51.5278 51.8259 52.3661 52.7411 53.0916 53.2160 53.9614 54.0645 54.6292 55.1976 56.1285 57.0294 61.0037 64.8521 66.4746 66.6812 67.3055 67.7401 68.2630 68.4394 69.5558 69.9012 70.4040 70.9035 72.3610 72.7600 73.6120 73.7977 74.3494 74.4617 75.3088 75.6035 76.2644 77.7010 81.3010 83.1084 87.9887 88.8148 89.1548 270.4928 687.3867 688.7995 689.4120 692.5683 693.6042 694.9800 695.8575 697.5583 699.6192 890.3467 891.1154 899.0461 -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 0.709435 -0.394380 -0.400383 -0.402535 -0.824787 0.520842 0.525316 0.470167 0.461057 0.460605 -0.947147 0.474678 -0.897908 0.477793 0.471408 0.474531 -0.908446 0.467805 -0.892104 0.468126 -0.908067 0.467167 -0.939138 0.465110 0.468776 -0.851202 0.480978 0.486135 -0.908387 0.460961 0.463592 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 4.2906 9.3944 9.4004 9.4025 8.8248 0.4792 0.4747 0.5298 0.5389 0.5394 8.9471 0.5253 8.8979 0.5222 0.5286 0.5255 8.9084 0.5322 8.8921 0.5319 8.9081 0.5328 8.9391 0.5349 0.5312 8.8512 0.5190 0.5139 8.9084 0.5390 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 0.7094 -0.3944 -0.4004 -0.4025 -0.8248 0.5208 0.5253 0.4702 0.4611 0.4606 -0.9471 0.4747 -0.8979 0.4778 0.4714 0.4745 -0.9084 0.4678 -0.8921 0.4681 -0.9081 0.4672 -0.9391 0.4651 0.4688 -0.8512 0.4810 0.4861 -0.9084 0.4610 0.4636 3.6531 1.0048 1.0083 1.0035 1.7989 0.7507 0.7393 0.7912 0.7717 0.7866 1.6221 0.7997 1.6981 0.7966 0.8079 0.7601 1.6414 0.8029 1.6588 0.7654 1.6462 0.8014 1.6278 0.8130 0.8000 1.7509 0.7577 0.7492 1.6434 0.7743 0.8097 3.6531 1.0048 1.0083 1.0035 1.7989 0.7507 0.7393 0.7912 0.7717 0.7866 1.6221 0.7997 1.6981 0.7966 0.8079 0.7601 1.6414 0.8029 1.6588 0.7654 1.6462 0.8014 1.6278 0.8130 0.8000 1.7509 0.7577 0.7492 1.6434 0.7743 0.8097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9542 0.8978 0.9235 0.7966 0.4907 0.4508 0.2531 0.2837 0.7087 0.7727 0.7492 0.6455 0.6270 0.1478 0.6210 0.7578 0.1311 0.1729 0.1777 0.6698 0.1689 0.7676 0.1523 0.6844 0.1176 0.6429 0.6774 0.1211 0.7402 0.7474 0.7693 0.6587 0 1 0 2 0 3 0 4 4 5 4 6 5 22 6 10 7 18 8 16 9 20 10 11 10 14 11 12 12 13 12 15 12 17 13 20 14 28 16 17 16 23 18 19 18 30 20 21 21 25 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013107053 -1010.512340186454 9.38074 -8.73694 0.64380 10.14383 -10.38857 -0.24474 -14.29691 11.58319 -2.71372 2.79976 7.11643 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:-.9184,-.8064,1.1577;-2.0268,-1.4975,.6883;-.9801,-.7372,2.5594;.2626,-1.4612,.7945;-.9394,.5763,.6135;-1.4269,.7172,-.2973;.0157,1.0624,.532;.2469,.1433,3.7582;-.121,3.2626,-2.3782;1.0077,-1.8988,-1.3196;1.2366,1.6828,.3612;1.5411,1.3933,-.5306;1.8131,.8644,-2.1486;1.5382,-.0845,-2.226;1.855,1.2656,1.0154;2.7157,.9158,-2.4788;-.2368,2.4896,-2.9403;.5515,1.938,-2.754;.9559,.6121,4.2184;.6722,1.5322,4.2131;.9909,-1.6745,-2.2562;.0395,-1.6549,-2.4737;-2.0556,.9886,-1.5945;-1.423,1.5547,-2.1002;-2.0457,.1258,-2.0535;-1.7826,-1.5795,-2.6135;-2.1086,-2.0913,-1.8643;-2.2457,-1.9334,-3.3809;2.7839,.4968,2.19;2.7621,-.4244,1.91;2.1717,.5316,2.959; 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 1078.5895704782 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 1.877e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;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:-.9184,-.8064,1.1577;-2.0268,-1.4975,.6883;-.9801,-.7372,2.5594;.2626,-1.4612,.7945;-.9394,.5763,.6135;-1.4269,.7172,-.2973;.0157,1.0624,.532;.2469,.1433,3.7582;-.121,3.2626,-2.3782;1.0077,-1.8988,-1.3196;1.2366,1.6828,.3612;1.5411,1.3933,-.5306;1.8131,.8644,-2.1486;1.5382,-.0845,-2.226;1.855,1.2656,1.0154;2.7157,.9158,-2.4788;-.2368,2.4896,-2.9403;.5515,1.938,-2.754;.9559,.6121,4.2184;.6722,1.5322,4.2131;.9909,-1.6745,-2.2562;.0395,-1.6549,-2.4737;-2.0556,.9886,-1.5945;-1.423,1.5547,-2.1002;-2.0457,.1258,-2.0535;-1.7826,-1.5795,-2.6135;-2.1086,-2.0913,-1.8643;-2.2457,-1.9334,-3.3809;2.7839,.4968,2.19;2.7621,-.4244,1.91;2.1717,.5316,2.959; 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 2164 GEPOL Volume 1376.5163 GEPOL Surface-area 1017.0083 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [belvis28.ccc.uam.es:09232] 3 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected Overall time for CPCM initialization 0.5s -1010.60511068 1078.58957048 -2089.19468115 -3549.78440476 1460.58972361 -0.08327257 -2014.93414032 1004.32902964 2.00624903 61.000015705484 61.000015705484 122.000031410969 -64.264477856838 -5.531427178435 -69.795905035273 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 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-34.4059 -34.3813 -31.2304 -30.8663 -30.5997 -30.5130 -30.3405 -30.1850 -29.9942 -29.8076 -29.7209 -17.6856 -17.0519 -16.5645 -16.3828 -16.2766 -16.1914 -16.0745 -16.0310 -15.9389 -15.9241 -15.8254 -15.2818 -15.0257 -13.5691 -13.3583 -13.2577 -13.0374 -12.9476 -12.8054 -12.5084 -12.3397 -12.2556 -12.1636 -12.1171 -11.8296 -11.5999 -11.5399 -11.2061 -10.6352 -10.3406 -10.2482 -10.2234 -10.1594 -10.1282 -10.0391 -10.0260 2.7358 3.4634 3.9159 4.5662 5.0159 5.3568 5.7803 5.9948 6.3684 6.7742 7.4596 7.7209 7.8439 8.3857 8.5446 8.7724 8.9032 9.3601 9.6103 10.0443 10.3009 10.9551 11.8064 13.0342 14.2094 14.8360 21.7580 22.0307 22.2353 23.1446 23.3987 23.5870 23.7732 24.2974 24.5171 24.7915 24.9091 25.0630 25.3641 25.6447 25.9354 26.4620 26.5887 26.8707 27.2877 27.6794 27.7962 28.0672 28.1778 28.4731 28.7991 29.1489 29.8978 30.1419 30.2202 30.6368 30.8867 31.1180 31.2401 31.5862 31.9986 32.0718 32.4271 32.6487 32.7267 32.8414 33.0506 33.2758 33.4880 33.7026 33.9097 34.5333 34.6942 35.1572 35.3905 35.8677 36.3440 36.4946 36.9367 37.2934 37.6079 37.8341 38.4157 38.8914 40.6306 40.9521 41.5108 42.5236 44.8213 45.6892 46.0632 47.3904 47.4475 47.7804 47.9282 48.0048 48.0325 48.0892 48.1355 48.1836 48.2425 48.2962 48.3965 48.4649 48.5024 48.6396 48.6648 48.7345 48.8192 48.8673 48.9333 49.0760 49.2145 49.3484 49.7396 49.9669 50.1771 50.5944 51.5256 51.8297 52.3637 52.7311 53.0958 53.2175 53.9566 54.0675 54.6323 55.1928 56.1214 57.0145 60.9794 64.8631 66.4625 66.6632 67.3152 67.7407 68.2858 68.4485 69.5624 69.9001 70.3874 70.9140 72.3626 72.7661 73.6464 73.8023 74.3572 74.4634 75.3195 75.5936 76.2556 77.7222 81.3100 83.0937 87.9665 88.8041 89.1392 270.4649 687.3797 688.8030 689.4155 692.5609 693.6017 694.9677 695.8569 697.5618 699.6263 890.3441 891.0967 899.0278 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 0.710277 -0.395064 -0.400591 -0.402635 -0.825116 0.520872 0.525254 0.470030 0.461090 0.460581 -0.947355 0.474674 -0.897896 0.477799 0.471471 0.474512 -0.908396 0.467802 -0.892018 0.468045 -0.907990 0.467176 -0.939290 0.465237 0.468965 -0.850949 0.481094 0.486051 -0.908228 0.460982 0.463616 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 4.2897 9.3951 9.4006 9.4026 8.8251 0.4791 0.4747 0.5300 0.5389 0.5394 8.9474 0.5253 8.8979 0.5222 0.5285 0.5255 8.9084 0.5322 8.8920 0.5320 8.9080 0.5328 8.9393 0.5348 0.5310 8.8509 0.5189 0.5139 8.9082 0.5390 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 0.7103 -0.3951 -0.4006 -0.4026 -0.8251 0.5209 0.5253 0.4700 0.4611 0.4606 -0.9474 0.4747 -0.8979 0.4778 0.4715 0.4745 -0.9084 0.4678 -0.8920 0.4680 -0.9080 0.4672 -0.9393 0.4652 0.4690 -0.8509 0.4811 0.4861 -0.9082 0.4610 0.4636 3.6521 1.0039 1.0082 1.0034 1.7985 0.7505 0.7394 0.7913 0.7716 0.7867 1.6218 0.7997 1.6981 0.7965 0.8078 0.7602 1.6415 0.8030 1.6588 0.7655 1.6463 0.8014 1.6277 0.8129 0.7999 1.7512 0.7573 0.7492 1.6436 0.7743 0.8097 3.6521 1.0039 1.0082 1.0034 1.7985 0.7505 0.7394 0.7913 0.7716 0.7867 1.6218 0.7997 1.6981 0.7965 0.8078 0.7602 1.6415 0.8030 1.6588 0.7655 1.6463 0.8014 1.6277 0.8129 0.7999 1.7512 0.7573 0.7492 1.6436 0.7743 0.8097 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9540 0.8977 0.9233 0.7963 0.4902 0.4511 0.2535 0.2834 0.7092 0.7726 0.7492 0.6455 0.6269 0.1478 0.6211 0.7578 0.1310 0.1729 0.1777 0.6699 0.1689 0.7677 0.1519 0.6847 0.1173 0.6428 0.6772 0.1211 0.7408 0.7474 0.7692 0.6591 0 1 0 2 0 3 0 4 4 5 4 6 5 22 6 10 7 18 8 16 9 20 10 11 10 14 11 12 12 13 12 15 12 17 13 20 14 28 16 17 16 23 18 19 18 30 20 21 21 25 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013101488 -1010.512352582276 9.37392 -8.73542 0.63850 10.13431 -10.37369 -0.23938 -14.33111 11.59396 -2.73715 2.82081 7.16993 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:-.9184,-.8064,1.1577;-2.0268,-1.4975,.6883;-.9801,-.7372,2.5594;.2626,-1.4612,.7945;-.9394,.5763,.6135;-1.4269,.7172,-.2973;.0157,1.0624,.532;.2469,.1433,3.7582;-.121,3.2626,-2.3782;1.0077,-1.8988,-1.3196;1.2366,1.6828,.3612;1.5411,1.3933,-.5306;1.8131,.8644,-2.1486;1.5382,-.0845,-2.226;1.855,1.2656,1.0154;2.7157,.9158,-2.4788;-.2368,2.4896,-2.9403;.5515,1.938,-2.754;.9559,.6121,4.2184;.6722,1.5322,4.2131;.9909,-1.6745,-2.2562;.0395,-1.6549,-2.4737;-2.0556,.9886,-1.5945;-1.423,1.5547,-2.1002;-2.0457,.1258,-2.0535;-1.7826,-1.5795,-2.6135;-2.1086,-2.0913,-1.8643;-2.2457,-1.9334,-3.3809;2.7839,.4968,2.19;2.7621,-.4244,1.91;2.1717,.5316,2.959; 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 1078.5895704782 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 1.877e-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 0.026 sec Total time needed 0.043 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:-.9184,-.8064,1.1577;-2.0268,-1.4975,.6883;-.9801,-.7372,2.5594;.2626,-1.4612,.7945;-.9394,.5763,.6135;-1.4269,.7172,-.2973;.0157,1.0624,.532;.2469,.1433,3.7582;-.121,3.2626,-2.3782;1.0077,-1.8988,-1.3196;1.2366,1.6828,.3612;1.5411,1.3933,-.5306;1.8131,.8644,-2.1486;1.5382,-.0845,-2.226;1.855,1.2656,1.0154;2.7157,.9158,-2.4788;-.2368,2.4896,-2.9403;.5515,1.938,-2.754;.9559,.6121,4.2184;.6722,1.5322,4.2131;.9909,-1.6745,-2.2562;.0395,-1.6549,-2.4737;-2.0556,.9886,-1.5945;-1.423,1.5547,-2.1002;-2.0457,.1258,-2.0535;-1.7826,-1.5795,-2.6135;-2.1086,-2.0913,-1.8643;-2.2457,-1.9334,-3.3809;2.7839,.4968,2.19;2.7621,-.4244,1.91;2.1717,.5316,2.959; 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 2164 GEPOL Volume 1376.5163 GEPOL Surface-area 1017.0083 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60508040 1078.58957048 -2089.19465088 -3549.78305510 1460.58840423 -0.08327337 -2014.93224759 1004.32716719 2.00625086 61.000015707854 61.000015707854 122.000031415707 -64.264421966412 -5.531425101285 -69.795847067698 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 -681.7597 -681.6835 -681.6543 -530.9024 -530.8557 -530.4497 -530.4160 -530.2904 -530.2799 -530.2358 -530.1850 -530.1611 -192.2510 -35.7196 -34.4072 -34.3816 -31.2308 -30.8646 -30.5990 -30.5109 -30.3390 -30.1838 -29.9927 -29.8064 -29.7199 -17.6864 -17.0523 -16.5632 -16.3822 -16.2758 -16.1907 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