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:-.1809,-1.5612,.5041;-.4264,-2.1112,1.7546;.8773,-2.2273,-.1266;-1.3292,-1.6569,-.2908;.214,-.1353,.6891;-.5794,.5112,.9283;.7628,.3008,-.0975;-2.7641,2.6326,-1.8045;.5158,3.6047,-.0171;3.079,-1.0401,1.9861;1.4665,.9351,-1.1681;1.2303,1.8928,-1.1018;-1.6929,1.3926,1.1831;-2.4241,.7921,1.4554;2.4393,.849,-.9798;-1.9312,1.7262,.2906;.5136,3.4536,-.9684;-.4066,3.1895,-1.1635;-1.9725,2.2853,-1.3819;-1.6678,1.5313,-1.938;3.4531,-1.4712,1.2104;2.6843,-1.8371,.7556;-3.5617,-.4531,1.9375;-3.6754,-.9631,1.129;-3.018,-1.0224,2.4925;-.8808,.2051,-2.7555;.0203,.3669,-2.4348;-1.179,-.5429,-2.2252;4.0135,.5826,-.5098;4.4638,.1775,-1.2583;3.8808,-.1528,.1291; 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 1073.9829126185 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 1.814e-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 0.029 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:-.1809,-1.5612,.5041;-.4264,-2.1112,1.7546;.8773,-2.2273,-.1266;-1.3292,-1.6569,-.2908;.214,-.1353,.6891;-.5794,.5112,.9283;.7628,.3008,-.0975;-2.7641,2.6326,-1.8045;.5158,3.6047,-.0171;3.079,-1.0401,1.9861;1.4665,.9351,-1.1681;1.2303,1.8928,-1.1018;-1.6929,1.3926,1.1831;-2.4241,.7921,1.4554;2.4393,.849,-.9798;-1.9312,1.7262,.2906;.5136,3.4536,-.9684;-.4066,3.1895,-1.1635;-1.9725,2.2853,-1.3819;-1.6678,1.5313,-1.938;3.4531,-1.4712,1.2104;2.6843,-1.8371,.7556;-3.5617,-.4531,1.9375;-3.6754,-.9631,1.129;-3.018,-1.0224,2.4925;-.8808,.2051,-2.7555;.0203,.3669,-2.4348;-1.179,-.5429,-2.2252;4.0135,.5826,-.5098;4.4638,.1775,-1.2583;3.8808,-.1528,.1291; 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 2197 GEPOL Volume 1390.2112 GEPOL Surface-area 1032.2172 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60159805 1073.98291262 -2084.58451067 -3539.90815447 1455.32364380 -0.07795530 -2014.91429979 1004.31270174 2.00626189 60.999929406829 60.999929406829 121.999858813658 -64.260121038251 -5.529203170620 -69.789324208872 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 -681.8235 -681.7127 -681.5913 -530.9560 -530.6014 -530.4758 -530.4492 -530.3811 -530.3479 -530.3156 -530.2544 -530.2015 -192.2614 -35.7235 -34.4561 -34.3556 -31.3050 -30.6529 -30.6138 -30.5430 -30.3622 -30.2502 -30.0636 -29.8943 -29.7169 -17.6462 -17.1771 -16.5443 -16.3594 -16.2395 -16.1749 -16.0988 -16.0119 -15.9310 -15.8641 -15.8212 -15.3192 -15.0251 -13.6565 -13.3961 -13.1459 -12.9299 -12.8581 -12.6720 -12.5969 -12.4850 -12.2945 -12.1895 -12.0763 -11.8598 -11.7070 -11.5675 -11.1704 -10.4356 -10.3610 -10.3019 -10.2911 -10.2461 -10.1610 -10.1389 -10.0314 2.8163 3.5643 3.7431 4.5235 4.7948 5.0165 5.9483 6.1320 6.3100 6.4174 7.3402 7.6824 8.0000 8.1471 8.3839 8.9328 8.9485 9.3120 9.5360 9.9129 10.3498 11.1381 11.6954 13.4065 13.9143 14.9657 21.7171 22.3268 22.6809 22.9103 23.0573 23.4682 23.7180 23.9764 24.3021 24.7616 24.9549 25.0789 25.3192 25.9250 26.1996 26.2734 26.5920 26.9301 27.1508 27.5857 28.0051 28.2698 28.4146 28.5020 28.8611 29.1604 29.9291 29.9775 30.2569 30.6741 30.8539 31.0028 31.3012 31.3778 31.5497 31.8798 32.0596 32.3728 32.7357 32.8332 33.0875 33.3839 33.4877 33.9179 34.1327 34.2455 34.7907 34.9264 35.4925 35.9679 36.1381 36.4060 37.1267 37.2508 37.5040 37.9610 38.2821 39.2146 40.2133 40.4983 42.1645 42.4949 45.0199 45.8371 45.9167 47.1151 47.3935 47.6669 47.8319 47.9058 48.1045 48.1516 48.1777 48.2670 48.3116 48.3524 48.3893 48.4470 48.4651 48.5578 48.6255 48.7586 48.8003 48.8246 48.8949 48.9637 49.1024 49.2148 49.4490 49.5262 50.2521 50.3619 51.8360 51.9383 52.4187 52.7455 53.0709 53.5801 54.1181 54.3119 54.5766 55.3777 55.8438 57.3103 60.7682 64.9894 66.1130 66.3185 67.1988 67.5705 67.6404 68.6414 69.4213 69.6437 69.9956 71.3045 72.3610 72.4978 72.8582 73.0331 73.5558 74.2180 74.3553 75.0930 76.3877 77.5559 81.1039 83.1260 88.3890 88.9184 89.0369 270.2204 687.5106 688.3731 689.3376 692.0660 692.9230 694.3450 695.6689 697.2576 699.6941 891.0141 891.1106 899.5772 -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 0.706212 -0.389765 -0.405456 -0.403126 -0.827963 0.521255 0.524601 0.474711 0.463091 0.469693 -0.944523 0.471938 -0.937919 0.470908 0.477827 0.471356 -0.901847 0.464896 -0.894261 0.470805 -0.886845 0.471956 -0.866152 0.472137 0.473679 -0.898108 0.465170 0.465589 -0.908206 0.463673 0.464674 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 4.2938 9.3898 9.4055 9.4031 8.8280 0.4787 0.4754 0.5253 0.5369 0.5303 8.9445 0.5281 8.9379 0.5291 0.5222 0.5286 8.9018 0.5351 8.8943 0.5292 8.8868 0.5280 8.8662 0.5279 0.5263 8.8981 0.5348 0.5344 8.9082 0.5363 0.5353 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 0.7062 -0.3898 -0.4055 -0.4031 -0.8280 0.5213 0.5246 0.4747 0.4631 0.4697 -0.9445 0.4719 -0.9379 0.4709 0.4778 0.4714 -0.9018 0.4649 -0.8943 0.4708 -0.8868 0.4720 -0.8662 0.4721 0.4737 -0.8981 0.4652 0.4656 -0.9082 0.4637 0.4647 3.6672 1.0135 1.0009 1.0030 1.7974 0.7484 0.7434 0.7606 0.7704 0.7642 1.6506 0.8035 1.6334 0.8039 0.8019 0.8016 1.6492 0.8045 1.6968 0.8017 1.6652 0.7866 1.6924 0.7646 0.7624 1.6556 0.7949 0.7844 1.6445 0.7693 0.8082 3.6672 1.0135 1.0009 1.0030 1.7974 0.7484 0.7434 0.7606 0.7704 0.7642 1.6506 0.8035 1.6334 0.8039 0.8019 0.8016 1.6492 0.8045 1.6968 0.8017 1.6652 0.7866 1.6924 0.7646 0.7624 1.6556 0.7949 0.7844 1.6445 0.7693 0.8082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9775 0.8970 0.9171 0.7781 0.4826 0.4729 0.2608 0.2609 0.7580 0.7706 0.7648 0.6311 0.6134 0.1693 0.6527 0.6581 0.1493 0.1838 0.1385 0.6800 0.1241 0.6398 0.1595 0.7163 0.1479 0.7580 0.7571 0.7134 0.7414 0.7705 0.6603 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 28 15 18 16 17 17 18 18 19 19 25 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013243704 -1010.510264891757 1.86773 -2.96509 -1.09736 18.69291 -17.33572 1.35719 -5.18877 4.87058 -0.31819 1.77409 4.50939 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:-.1801,-1.5612,.5056;-.4242,-2.1096,1.7564;.8794,-2.2249,-.1243;-1.3281,-1.6615,-.2886;.2124,-.1347,.689;-.5816,.5104,.9277;.7587,.3009,-.0994;-2.7647,2.6324,-1.8044;.5227,3.61,-.0184;3.0819,-1.0375,1.9852;1.4682,.9345,-1.1665;1.2279,1.8922,-1.1098;-1.694,1.391,1.1851;-2.4257,.7881,1.4496;2.4405,.8538,-.974;-1.9276,1.7307,.2934;.5131,3.4531,-.9683;-.4093,3.1893,-1.1552;-1.9734,2.2848,-1.3812;-1.6645,1.5347,-1.9405;3.4537,-1.4717,1.2105;2.6838,-1.8368,.7583;-3.5643,-.4546,1.9359;-3.6724,-.9616,1.124;-3.0211,-1.0243,2.4913;-.8824,.2027,-2.7555;.0186,.3668,-2.4364;-1.1793,-.5415,-2.2202;4.0151,.5805,-.5111;4.46,.1739,-1.2612;3.8811,-.1551,.1267; 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 1073.9543966301 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 1.809e-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 0.010 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:-.1801,-1.5612,.5056;-.4242,-2.1096,1.7564;.8794,-2.2249,-.1243;-1.3281,-1.6615,-.2886;.2124,-.1347,.689;-.5816,.5104,.9277;.7587,.3009,-.0994;-2.7647,2.6324,-1.8044;.5227,3.61,-.0184;3.0819,-1.0375,1.9852;1.4682,.9345,-1.1665;1.2279,1.8922,-1.1098;-1.694,1.391,1.1851;-2.4257,.7881,1.4496;2.4405,.8538,-.974;-1.9276,1.7307,.2934;.5131,3.4531,-.9683;-.4093,3.1893,-1.1552;-1.9734,2.2848,-1.3812;-1.6645,1.5347,-1.9405;3.4537,-1.4717,1.2105;2.6838,-1.8368,.7583;-3.5643,-.4546,1.9359;-3.6724,-.9616,1.124;-3.0211,-1.0243,2.4913;-.8824,.2027,-2.7555;.0186,.3668,-2.4364;-1.1793,-.5415,-2.2202;4.0151,.5805,-.5111;4.46,.1739,-1.2612;3.8811,-.1551,.1267; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2192 GEPOL Volume 1389.8429 GEPOL Surface-area 1031.8825 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60162272 1073.95439663 -2084.55601935 -3539.83401579 1455.27799644 -0.07811532 -2014.92325325 1004.32163053 2.00625297 60.999930146425 60.999930146425 121.999860292849 -64.261132839550 -5.529279925308 -69.790412764858 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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-16.1034 -16.0161 -15.9358 -15.8623 -15.8258 -15.3222 -15.0293 -13.6567 -13.3962 -13.1481 -12.9313 -12.8588 -12.6693 -12.6001 -12.4832 -12.2967 -12.1929 -12.0792 -11.8627 -11.7092 -11.5687 -11.1726 -10.4347 -10.3610 -10.3049 -10.2923 -10.2489 -10.1609 -10.1402 -10.0328 2.8142 3.5657 3.7414 4.5236 4.7980 5.0187 5.9448 6.1348 6.3151 6.4159 7.3459 7.6777 8.0004 8.1505 8.3871 8.9413 8.9480 9.3270 9.5297 9.9164 10.3623 11.1505 11.7001 13.4211 13.9198 14.9803 21.7283 22.3318 22.6875 22.9102 23.0621 23.4576 23.7133 23.9766 24.3100 24.7624 24.9603 25.0883 25.3228 25.9284 26.1923 26.2770 26.5852 26.9264 27.1590 27.5814 27.9975 28.2770 28.4012 28.4966 28.8620 29.1497 29.9134 29.9734 30.2521 30.6832 30.8566 31.0072 31.3037 31.3708 31.5423 31.8873 32.0667 32.3716 32.7300 32.8312 33.0906 33.3808 33.4918 33.9259 34.1389 34.2502 34.7933 34.9254 35.5100 35.9524 36.1237 36.4128 37.1290 37.2876 37.4944 37.9692 38.3009 39.1945 40.2243 40.5166 42.1771 42.5018 45.0213 45.8564 45.9280 47.1247 47.3934 47.6662 47.8300 47.9064 48.1056 48.1595 48.1726 48.2669 48.3148 48.3556 48.3906 48.4436 48.4631 48.5558 48.6224 48.7553 48.8103 48.8250 48.9044 48.9721 49.0971 49.2125 49.4569 49.5306 50.2531 50.3715 51.8472 51.9604 52.4191 52.7507 53.0704 53.5874 54.1342 54.3102 54.5865 55.3904 55.8460 57.3193 60.7858 64.9791 66.1290 66.3262 67.2110 67.5920 67.6749 68.6564 69.4126 69.6663 70.0100 71.3190 72.4211 72.4573 72.8720 73.0596 73.5347 74.1922 74.3678 75.1265 76.3840 77.6035 81.1364 83.1474 88.4092 88.9438 89.0565 270.2426 687.5150 688.3802 689.3495 692.0691 692.9328 694.3501 695.6656 697.2672 699.7140 891.0289 891.1219 899.5947 -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 0.705252 -0.389316 -0.405194 -0.402907 -0.827836 0.521243 0.524693 0.474811 0.463077 0.469666 -0.944930 0.471951 -0.937932 0.470827 0.477827 0.471464 -0.901951 0.465056 -0.894331 0.470760 -0.887036 0.472036 -0.866080 0.472161 0.473659 -0.897876 0.465115 0.465612 -0.908209 0.463679 0.464709 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 4.2947 9.3893 9.4052 9.4029 8.8278 0.4788 0.4753 0.5252 0.5369 0.5303 8.9449 0.5280 8.9379 0.5292 0.5222 0.5285 8.9020 0.5349 8.8943 0.5292 8.8870 0.5280 8.8661 0.5278 0.5263 8.8979 0.5349 0.5344 8.9082 0.5363 0.5353 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 0.7053 -0.3893 -0.4052 -0.4029 -0.8278 0.5212 0.5247 0.4748 0.4631 0.4697 -0.9449 0.4720 -0.9379 0.4708 0.4778 0.4715 -0.9020 0.4651 -0.8943 0.4708 -0.8870 0.4720 -0.8661 0.4722 0.4737 -0.8979 0.4651 0.4656 -0.9082 0.4637 0.4647 3.6683 1.0139 1.0012 1.0033 1.7975 0.7484 0.7433 0.7605 0.7704 0.7642 1.6498 0.8035 1.6333 0.8040 0.8018 0.8016 1.6491 0.8042 1.6966 0.8018 1.6649 0.7866 1.6925 0.7646 0.7624 1.6559 0.7948 0.7844 1.6444 0.7693 0.8082 3.6683 1.0139 1.0012 1.0033 1.7975 0.7484 0.7433 0.7605 0.7704 0.7642 1.6498 0.8035 1.6333 0.8040 0.8018 0.8016 1.6491 0.8042 1.6966 0.8018 1.6649 0.7866 1.6925 0.7646 0.7624 1.6559 0.7948 0.7844 1.6444 0.7693 0.8082 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9781 0.8971 0.9172 0.7785 0.4825 0.4729 0.2610 0.2608 0.7579 0.7706 0.7649 0.6311 0.6133 0.1692 0.6526 0.6583 0.1495 0.1838 0.1383 0.6798 0.1241 0.6399 0.1593 0.7160 0.1479 0.7579 0.7572 0.7139 0.7413 0.7705 0.6603 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 28 15 18 16 17 17 18 18 19 19 25 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013242421 -1010.510293579173 1.85782 -2.95635 -1.09853 18.71155 -17.32990 1.38165 -5.21382 4.88156 -0.33226 1.79614 4.56543 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:-.1793,-1.5614,.5064;-.4234,-2.1094,1.7572;.8805,-2.2248,-.1232;-1.3271,-1.6626,-.2878;.2123,-.1347,.6894;-.5818,.5102,.928;.759,.3017,-.0984;-2.7639,2.6342,-1.8038;.5224,3.6121,-.0191;3.0835,-1.0364,1.9854;1.4664,.9351,-1.1664;1.23,1.8931,-1.1026;-1.6939,1.3915,1.1846;-2.4249,.7896,1.4534;2.4392,.8492,-.9786;-1.9294,1.7277,.2922;.5144,3.4541,-.9687;-.4075,3.1898,-1.1574;-1.9723,2.2868,-1.3811;-1.6672,1.5327,-1.9371;3.4547,-1.4712,1.2109;2.6844,-1.8363,.7593;-3.5646,-.455,1.9322;-3.6717,-.9623,1.1204;-3.0236,-1.0253,2.4892;-.8838,.2031,-2.755;.018,.3657,-2.4381;-1.1801,-.5411,-2.2196;4.0138,.5801,-.5126;4.4591,.1729,-1.2621;3.8814,-.1546,.1264; 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 1073.9583298032 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 1.809e-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:-.1793,-1.5614,.5064;-.4234,-2.1094,1.7572;.8805,-2.2248,-.1232;-1.3271,-1.6626,-.2878;.2123,-.1347,.6894;-.5818,.5102,.928;.759,.3017,-.0984;-2.7639,2.6342,-1.8038;.5224,3.6121,-.0191;3.0835,-1.0364,1.9854;1.4664,.9351,-1.1664;1.23,1.8931,-1.1026;-1.6939,1.3915,1.1846;-2.4249,.7896,1.4534;2.4392,.8492,-.9786;-1.9294,1.7277,.2922;.5144,3.4541,-.9687;-.4075,3.1898,-1.1574;-1.9723,2.2868,-1.3811;-1.6672,1.5327,-1.9371;3.4547,-1.4712,1.2109;2.6844,-1.8363,.7593;-3.5646,-.455,1.9322;-3.6717,-.9623,1.1204;-3.0236,-1.0253,2.4892;-.8838,.2031,-2.755;.018,.3657,-2.4381;-1.1801,-.5411,-2.2196;4.0138,.5801,-.5126;4.4591,.1729,-1.2621;3.8814,-.1546,.1264; 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 2193 GEPOL Volume 1390.0275 GEPOL Surface-area 1032.0145 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60160977 1073.95832980 -2084.55993957 -3539.84719375 1455.28725417 -0.07806586 -2014.92464650 1004.32303673 2.00625155 60.999931592095 60.999931592095 121.999863184190 -64.261334463679 -5.529308243966 -69.790642707645 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 -681.8235 -681.7116 -681.5908 -530.9515 -530.6064 -530.4709 -530.4514 -530.3831 -530.3468 -530.3181 -530.2524 -530.1993 -192.2535 -35.7292 -34.4597 -34.3581 -31.3076 -30.6511 -30.6162 -30.5464 -30.3621 -30.2554 -30.0687 -29.8963 -29.7179 -17.6491 -17.1800 -16.5464 -16.3604 -16.2449 -16.1713 -16.1021 -16.0152 -15.9359 -15.8655 -15.8257 -15.3218 -15.0294 -13.6561 -13.3949 -13.1471 -12.9310 -12.8582 -12.6707 -12.5990 -12.4846 -12.2960 -12.1905 -12.0786 -11.8616 -11.7078 -11.5677 -11.1706 -10.4354 -10.3615 -10.3030 -10.2915 -10.2480 -10.1608 -10.1398 -10.0323 2.8158 3.5660 3.7425 4.5245 4.7990 5.0196 5.9454 6.1358 6.3142 6.4176 7.3452 7.6802 8.0013 8.1493 8.3875 8.9411 8.9472 9.3277 9.5310 9.9148 10.3616 11.1526 11.7042 13.4229 13.9226 14.9832 21.7253 22.3300 22.6843 22.9128 23.0580 23.4616 23.7146 23.9749 24.3108 24.7621 24.9557 25.0873 25.3239 25.9291 26.1997 26.2766 26.5846 26.9313 27.1566 27.5826 27.9965 28.2747 28.4026 28.5001 28.8596 29.1536 29.9207 29.9751 30.2525 30.6714 30.8518 31.0057 31.3047 31.3733 31.5458 31.8926 32.0616 32.3737 32.7293 32.8300 33.0864 33.3832 33.4903 33.9199 34.1398 34.2461 34.7911 34.9246 35.5152 35.9561 36.1272 36.4104 37.1295 37.2725 37.4976 37.9666 38.2917 39.2007 40.2264 40.5138 42.1748 42.5040 45.0230 45.8612 45.9317 47.1269 47.3946 47.6708 47.8317 47.9059 48.1053 48.1552 48.1730 48.2656 48.3166 48.3536 48.3884 48.4449 48.4632 48.5588 48.6251 48.7569 48.8069 48.8275 48.9043 48.9746 49.1014 49.2171 49.4577 49.5326 50.2551 50.3697 51.8512 51.9476 52.4202 52.7517 53.0680 53.5864 54.1264 54.3137 54.5866 55.3816 55.8449 57.3190 60.7909 64.9766 66.1298 66.3270 67.2129 67.5947 67.6821 68.6603 69.4093 69.6658 70.0128 71.3053 72.3808 72.4697 72.8759 73.0592 73.5448 74.2114 74.3718 75.1075 76.3917 77.6020 81.1459 83.1490 88.4129 88.9486 89.0615 270.2505 687.5133 688.3772 689.3505 692.0675 692.9254 694.3508 695.6698 697.2686 699.7143 891.0330 891.1234 899.5970 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 0.705132 -0.389245 -0.405150 -0.402890 -0.827847 0.521260 0.524670 0.474812 0.463095 0.469628 -0.944829 0.472006 -0.937936 0.470824 0.477760 0.471469 -0.901979 0.464983 -0.894264 0.470774 -0.887022 0.472018 -0.866151 0.472179 0.473707 -0.897818 0.465028 0.465616 -0.908130 0.463658 0.464644 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 4.2949 9.3892 9.4052 9.4029 8.8278 0.4787 0.4753 0.5252 0.5369 0.5304 8.9448 0.5280 8.9379 0.5292 0.5222 0.5285 8.9020 0.5350 8.8943 0.5292 8.8870 0.5280 8.8662 0.5278 0.5263 8.8978 0.5350 0.5344 8.9081 0.5363 0.5354 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 0.7051 -0.3892 -0.4052 -0.4029 -0.8278 0.5213 0.5247 0.4748 0.4631 0.4696 -0.9448 0.4720 -0.9379 0.4708 0.4778 0.4715 -0.9020 0.4650 -0.8943 0.4708 -0.8870 0.4720 -0.8662 0.4722 0.4737 -0.8978 0.4650 0.4656 -0.9081 0.4637 0.4646 3.6685 1.0140 1.0013 1.0032 1.7974 0.7484 0.7433 0.7605 0.7703 0.7643 1.6499 0.8034 1.6333 0.8040 0.8019 0.8015 1.6490 0.8043 1.6967 0.8017 1.6649 0.7866 1.6925 0.7646 0.7624 1.6559 0.7949 0.7844 1.6445 0.7693 0.8083 3.6685 1.0140 1.0013 1.0032 1.7974 0.7484 0.7433 0.7605 0.7703 0.7643 1.6499 0.8034 1.6333 0.8040 0.8019 0.8015 1.6490 0.8043 1.6967 0.8017 1.6649 0.7866 1.6925 0.7646 0.7624 1.6559 0.7949 0.7844 1.6445 0.7693 0.8083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9782 0.8971 0.9172 0.7785 0.4825 0.4729 0.2610 0.2609 0.7579 0.7706 0.7649 0.6310 0.6134 0.1692 0.6526 0.6582 0.1495 0.1837 0.1383 0.6798 0.1242 0.6400 0.1592 0.7160 0.1479 0.7579 0.7571 0.7141 0.7413 0.7705 0.6604 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 28 15 18 16 17 17 18 18 19 19 25 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013241152 -1010.510290101618 1.85041 -2.94970 -1.09929 18.70651 -17.33480 1.37171 -5.21492 4.89069 -0.32424 1.78750 4.54347 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:-.1787,-1.5616,.5075;-.423,-2.1096,1.7583;.8808,-2.2255,-.1223;-1.3265,-1.6621,-.2869;.2128,-.1347,.6902;-.581,.5107,.9291;.7607,.3022,-.0966;-2.7634,2.6353,-1.8022;.5246,3.6123,-.0205;3.0848,-1.0354,1.9861;1.4666,.9347,-1.1658;1.2282,1.8925,-1.1049;-1.6948,1.3907,1.1855;-2.4266,.7888,1.4522;2.4392,.8513,-.976;-1.9295,1.7295,.2939;.5146,3.4545,-.9703;-.4076,3.1908,-1.1577;-1.9722,2.2868,-1.3797;-1.6664,1.5346,-1.9376;3.4558,-1.4709,1.2117;2.6852,-1.8358,.7599;-3.566,-.4564,1.9293;-3.6729,-.9637,1.1177;-3.0239,-1.0259,2.4858;-.885,.2024,-2.7544;.017,.3646,-2.4377;-1.182,-.5411,-2.2179;4.0146,.5793,-.5137;4.4572,.1715,-1.2648;3.8819,-.1556,.1252; 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 1073.8779463228 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 1.812e-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 0.027 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:-.1787,-1.5616,.5075;-.423,-2.1096,1.7583;.8808,-2.2255,-.1223;-1.3265,-1.6621,-.2869;.2128,-.1347,.6902;-.581,.5107,.9291;.7607,.3022,-.0966;-2.7634,2.6353,-1.8022;.5246,3.6123,-.0205;3.0848,-1.0354,1.9861;1.4666,.9347,-1.1658;1.2282,1.8925,-1.1049;-1.6948,1.3907,1.1855;-2.4266,.7888,1.4522;2.4392,.8513,-.976;-1.9295,1.7295,.2939;.5146,3.4545,-.9703;-.4076,3.1908,-1.1577;-1.9722,2.2868,-1.3797;-1.6664,1.5346,-1.9376;3.4558,-1.4709,1.2117;2.6852,-1.8358,.7599;-3.566,-.4564,1.9293;-3.6729,-.9637,1.1177;-3.0239,-1.0259,2.4858;-.885,.2024,-2.7544;.017,.3646,-2.4377;-1.182,-.5411,-2.2179;4.0146,.5793,-.5137;4.4572,.1715,-1.2648;3.8819,-.1556,.1252; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2192 GEPOL Volume 1390.0630 GEPOL Surface-area 1032.0122 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60157017 1073.87794632 -2084.47951649 -3539.68749733 1455.20798083 -0.07809882 -2014.92100937 1004.31943920 2.00625511 60.999931040577 60.999931040577 121.999862081154 -64.261050031879 -5.529260197580 -69.790310229459 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 -681.8225 -681.7112 -681.5908 -530.9517 -530.6029 -530.4716 -530.4537 -530.3807 -530.3430 -530.3137 -530.2550 -530.2008 -192.2540 -35.7279 -34.4585 -34.3576 -31.3046 -30.6516 -30.6154 -30.5448 -30.3613 -30.2537 -30.0666 -29.8954 -29.7167 -17.6487 -17.1773 -16.5455 -16.3591 -16.2435 -16.1734 -16.1016 -16.0132 -15.9338 -15.8666 -15.8239 -15.3212 -15.0283 -13.6544 -13.3951 -13.1462 -12.9305 -12.8571 -12.6697 -12.5987 -12.4830 -12.2949 -12.1911 -12.0782 -11.8615 -11.7081 -11.5675 -11.1685 -10.4347 -10.3614 -10.3031 -10.2908 -10.2468 -10.1604 -10.1380 -10.0317 2.8152 3.5655 3.7424 4.5238 4.7977 5.0185 5.9452 6.1348 6.3133 6.4171 7.3449 7.6788 7.9982 8.1479 8.3860 8.9401 8.9475 9.3254 9.5314 9.9159 10.3606 11.1479 11.7054 13.4196 13.9230 14.9798 21.7266 22.3330 22.6867 22.9142 23.0591 23.4618 23.7116 23.9775 24.3113 24.7635 24.9575 25.0882 25.3259 25.9283 26.1981 26.2779 26.5870 26.9299 27.1561 27.5813 27.9891 28.2766 28.4009 28.4976 28.8588 29.1543 29.9217 29.9726 30.2533 30.6761 30.8536 31.0071 31.3019 31.3705 31.5466 31.8859 32.0638 32.3720 32.7274 32.8297 33.0885 33.3800 33.4872 33.9195 34.1343 34.2494 34.7915 34.9237 35.5211 35.9563 36.1254 36.4111 37.1302 37.2709 37.4942 37.9672 38.2971 39.1933 40.2256 40.5154 42.1773 42.5061 45.0258 45.8591 45.9299 47.1266 47.3948 47.6696 47.8334 47.9058 48.1059 48.1565 48.1740 48.2670 48.3171 48.3530 48.3892 48.4453 48.4649 48.5581 48.6246 48.7571 48.8068 48.8281 48.9040 48.9728 49.1014 49.2164 49.4595 49.5297 50.2551 50.3716 51.8455 51.9495 52.4188 52.7487 53.0693 53.5865 54.1254 54.3096 54.5849 55.3862 55.8397 57.3175 60.7857 64.9813 66.1207 66.3195 67.2092 67.5875 67.6743 68.6509 69.4072 69.6542 70.0085 71.3110 72.3955 72.4782 72.8716 73.0542 73.5378 74.2015 74.3644 75.1179 76.3885 77.5962 81.1377 83.1464 88.4092 88.9414 89.0578 270.2463 687.5130 688.3800 689.3481 692.0632 692.9268 694.3490 695.6648 697.2674 699.7054 891.0302 891.1199 899.5922 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 0.705365 -0.389283 -0.405188 -0.402918 -0.827943 0.521259 0.524634 0.474817 0.463127 0.469622 -0.944774 0.471923 -0.937977 0.470867 0.477746 0.471414 -0.901992 0.465005 -0.894209 0.470761 -0.887013 0.472032 -0.866142 0.472134 0.473725 -0.897769 0.465002 0.465586 -0.908120 0.463674 0.464635 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 4.2946 9.3893 9.4052 9.4029 8.8279 0.4787 0.4754 0.5252 0.5369 0.5304 8.9448 0.5281 8.9380 0.5291 0.5223 0.5286 8.9020 0.5350 8.8942 0.5292 8.8870 0.5280 8.8661 0.5279 0.5263 8.8978 0.5350 0.5344 8.9081 0.5363 0.5354 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 0.7054 -0.3893 -0.4052 -0.4029 -0.8279 0.5213 0.5246 0.4748 0.4631 0.4696 -0.9448 0.4719 -0.9380 0.4709 0.4777 0.4714 -0.9020 0.4650 -0.8942 0.4708 -0.8870 0.4720 -0.8661 0.4721 0.4737 -0.8978 0.4650 0.4656 -0.9081 0.4637 0.4646 3.6682 1.0140 1.0013 1.0032 1.7973 0.7484 0.7433 0.7605 0.7703 0.7643 1.6499 0.8035 1.6332 0.8040 0.8019 0.8016 1.6490 0.8043 1.6968 0.8018 1.6649 0.7866 1.6925 0.7646 0.7624 1.6559 0.7949 0.7844 1.6446 0.7693 0.8083 3.6682 1.0140 1.0013 1.0032 1.7973 0.7484 0.7433 0.7605 0.7703 0.7643 1.6499 0.8035 1.6332 0.8040 0.8019 0.8016 1.6490 0.8043 1.6968 0.8018 1.6649 0.7866 1.6925 0.7646 0.7624 1.6559 0.7949 0.7844 1.6446 0.7693 0.8083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9782 0.8971 0.9171 0.7784 0.4826 0.4728 0.2609 0.2610 0.7579 0.7706 0.7649 0.6311 0.6134 0.1693 0.6526 0.6583 0.1495 0.1838 0.1383 0.6798 0.1241 0.6401 0.1592 0.7160 0.1479 0.7579 0.7571 0.7143 0.7413 0.7705 0.6604 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 28 15 18 16 17 17 18 18 19 19 25 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013239021 -1010.510269604304 1.84602 -2.94546 -1.09944 18.71417 -17.33315 1.38102 -5.22486 4.89742 -0.32744 1.79533 4.56336 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:-.1774,-1.562,.51;-.4202,-2.1093,1.7614;.8828,-2.2249,-.1197;-1.3254,-1.665,-.284;.2124,-.1344,.6911;-.5819,.5102,.9303;.759,.3022,-.097;-2.7628,2.6371,-1.8004;.528,3.6174,-.0228;3.0883,-1.0335,1.9866;1.4659,.9352,-1.1647;1.2286,1.8933,-1.1053;-1.6959,1.3904,1.1869;-2.428,.7874,1.4507;2.4386,.8509,-.9758;-1.9289,1.7305,.2954;.516,3.4554,-.9719;-.4066,3.1915,-1.1569;-1.9715,2.2887,-1.3781;-1.6667,1.5357,-1.9355;3.4576,-1.4704,1.212;2.6859,-1.8355,.7622;-3.5684,-.4583,1.9237;-3.6713,-.9636,1.1103;-3.0287,-1.029,2.4812;-.8883,.2011,-2.753;.0141,.3652,-2.4383;-1.1833,-.5415,-2.214;4.0144,.5775,-.5167;4.4561,.1683,-1.2677;3.8822,-.1563,.1235; 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 1073.7626598621 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 1.810e-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:-.1774,-1.562,.51;-.4202,-2.1093,1.7614;.8828,-2.2249,-.1197;-1.3254,-1.665,-.284;.2124,-.1344,.6911;-.5819,.5102,.9303;.759,.3022,-.097;-2.7628,2.6371,-1.8004;.528,3.6174,-.0228;3.0883,-1.0335,1.9866;1.4659,.9352,-1.1647;1.2286,1.8933,-1.1053;-1.6959,1.3904,1.1869;-2.428,.7874,1.4507;2.4386,.8509,-.9758;-1.9289,1.7305,.2954;.516,3.4554,-.9719;-.4066,3.1915,-1.1569;-1.9715,2.2887,-1.3781;-1.6667,1.5357,-1.9355;3.4576,-1.4704,1.212;2.6859,-1.8355,.7622;-3.5684,-.4583,1.9237;-3.6713,-.9636,1.1103;-3.0287,-1.029,2.4812;-.8883,.2011,-2.753;.0141,.3652,-2.4383;-1.1833,-.5415,-2.214;4.0144,.5775,-.5167;4.4561,.1683,-1.2677;3.8822,-.1563,.1235; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2192 GEPOL Volume 1390.1367 GEPOL Surface-area 1031.9932 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60159230 1073.76265986 -2084.36425216 -3539.45581481 1455.09156265 -0.07813746 -2014.92081099 1004.31921869 2.00625536 60.999931252390 60.999931252390 121.999862504780 -64.260893659077 -5.529234556230 -69.790128215307 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 -681.8255 -681.7123 -681.5917 -530.9514 -530.6013 -530.4739 -530.4542 -530.3860 -530.3446 -530.3141 -530.2525 -530.2041 -192.2569 -35.7291 -34.4599 -34.3585 -31.3043 -30.6513 -30.6159 -30.5451 -30.3611 -30.2544 -30.0670 -29.8961 -29.7166 -17.6493 -17.1782 -16.5465 -16.3583 -16.2448 -16.1720 -16.1024 -16.0142 -15.9350 -15.8663 -15.8244 -15.3223 -15.0294 -13.6549 -13.3950 -13.1473 -12.9312 -12.8573 -12.6695 -12.5997 -12.4825 -12.2958 -12.1912 -12.0794 -11.8620 -11.7087 -11.5687 -11.1683 -10.4347 -10.3615 -10.3040 -10.2913 -10.2480 -10.1605 -10.1384 -10.0320 2.8141 3.5653 3.7424 4.5223 4.7976 5.0181 5.9440 6.1343 6.3116 6.4161 7.3455 7.6760 7.9984 8.1460 8.3851 8.9398 8.9474 9.3279 9.5298 9.9173 10.3616 11.1503 11.7038 13.4211 13.9210 14.9790 21.7274 22.3372 22.6892 22.9148 23.0583 23.4593 23.7085 23.9767 24.3138 24.7629 24.9574 25.0891 25.3297 25.9280 26.1960 26.2787 26.5879 26.9304 27.1545 27.5761 27.9830 28.2772 28.3932 28.4955 28.8562 29.1517 29.9206 29.9705 30.2518 30.6720 30.8531 31.0097 31.3024 31.3693 31.5443 31.8912 32.0643 32.3704 32.7240 32.8272 33.0891 33.3775 33.4873 33.9166 34.1336 34.2463 34.7899 34.9205 35.5379 35.9483 36.1161 36.4098 37.1294 37.2808 37.4927 37.9632 38.2968 39.1859 40.2309 40.5212 42.1806 42.5053 45.0233 45.8605 45.9284 47.1296 47.3959 47.6715 47.8335 47.9066 48.1063 48.1575 48.1724 48.2666 48.3177 48.3533 48.3887 48.4449 48.4636 48.5572 48.6234 48.7564 48.8070 48.8269 48.9036 48.9712 49.0996 49.2168 49.4576 49.5299 50.2550 50.3730 51.8474 51.9551 52.4187 52.7504 53.0662 53.5836 54.1242 54.3114 54.5863 55.3848 55.8347 57.3144 60.7853 64.9820 66.1165 66.3162 67.2046 67.5879 67.6860 68.6468 69.4008 69.6566 70.0078 71.3120 72.3999 72.4758 72.8765 73.0577 73.5296 74.1992 74.3639 75.1199 76.3950 77.5975 81.1388 83.1451 88.4090 88.9405 89.0586 270.2435 687.5110 688.3833 689.3489 692.0627 692.9256 694.3480 695.6636 697.2677 699.7055 891.0288 891.1173 899.5915 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 0.705458 -0.389272 -0.405189 -0.402946 -0.827948 0.521225 0.524693 0.474842 0.463131 0.469615 -0.944891 0.471932 -0.938006 0.470869 0.477724 0.471393 -0.902028 0.465061 -0.894132 0.470737 -0.887074 0.472059 -0.866131 0.472108 0.473728 -0.897702 0.464940 0.465611 -0.908132 0.463694 0.464630 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 4.2945 9.3893 9.4052 9.4029 8.8279 0.4788 0.4753 0.5252 0.5369 0.5304 8.9449 0.5281 8.9380 0.5291 0.5223 0.5286 8.9020 0.5349 8.8941 0.5293 8.8871 0.5279 8.8661 0.5279 0.5263 8.8977 0.5351 0.5344 8.9081 0.5363 0.5354 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 0.7055 -0.3893 -0.4052 -0.4029 -0.8279 0.5212 0.5247 0.4748 0.4631 0.4696 -0.9449 0.4719 -0.9380 0.4709 0.4777 0.4714 -0.9020 0.4651 -0.8941 0.4707 -0.8871 0.4721 -0.8661 0.4721 0.4737 -0.8977 0.4649 0.4656 -0.9081 0.4637 0.4646 3.6680 1.0140 1.0013 1.0032 1.7973 0.7484 0.7432 0.7605 0.7703 0.7643 1.6496 0.8035 1.6332 0.8040 0.8019 0.8016 1.6490 0.8043 1.6969 0.8018 1.6649 0.7866 1.6925 0.7647 0.7623 1.6560 0.7949 0.7844 1.6445 0.7693 0.8083 3.6680 1.0140 1.0013 1.0032 1.7973 0.7484 0.7432 0.7605 0.7703 0.7643 1.6496 0.8035 1.6332 0.8040 0.8019 0.8016 1.6490 0.8043 1.6969 0.8018 1.6649 0.7866 1.6925 0.7647 0.7623 1.6560 0.7949 0.7844 1.6445 0.7693 0.8083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9782 0.8970 0.9170 0.7785 0.4826 0.4726 0.2609 0.2611 0.7579 0.7706 0.7649 0.6310 0.6134 0.1694 0.6526 0.6583 0.1495 0.1838 0.1383 0.6797 0.1242 0.6402 0.1591 0.7159 0.1479 0.7579 0.7572 0.7145 0.7412 0.7705 0.6604 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 28 15 18 16 17 17 18 18 19 19 25 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013235550 -1010.510307385650 1.83350 -2.93219 -1.09868 18.72302 -17.33544 1.38757 -5.24934 4.91777 -0.33157 1.80067 4.57693 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:-.1765,-1.5619,.5117;-.4197,-2.1092,1.7631;.8841,-2.2248,-.1173;-1.3242,-1.6655,-.2828;.2126,-.1343,.6926;-.5822,.5098,.9313;.7591,.3024,-.0958;-2.7624,2.639,-1.7989;.5285,3.6178,-.0235;3.0895,-1.0319,1.987;1.4655,.9353,-1.1637;1.2284,1.8936,-1.1051;-1.6962,1.3902,1.1872;-2.4281,.7871,1.4512;2.4384,.8508,-.9762;-1.9292,1.7293,.2954;.5175,3.4569,-.9726;-.405,3.193,-1.1588;-1.9709,2.2905,-1.3769;-1.6668,1.5373,-1.9343;3.4592,-1.4696,1.2132;2.6878,-1.8345,.7629;-3.5697,-.4595,1.9193;-3.6732,-.9651,1.1062;-3.0298,-1.0301,2.4768;-.8902,.201,-2.7513;.0124,.3627,-2.4361;-1.187,-.5414,-2.2133;4.0144,.5762,-.5185;4.4554,.1677,-1.2702;3.8829,-.1582,.1213; 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 1073.7117604255 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 1.810e-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 0.012 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:-.1765,-1.5619,.5117;-.4197,-2.1092,1.7631;.8841,-2.2248,-.1173;-1.3242,-1.6655,-.2828;.2126,-.1343,.6926;-.5822,.5098,.9313;.7591,.3024,-.0958;-2.7624,2.639,-1.7989;.5285,3.6178,-.0235;3.0895,-1.0319,1.987;1.4655,.9353,-1.1637;1.2284,1.8936,-1.1051;-1.6962,1.3902,1.1872;-2.4281,.7871,1.4512;2.4384,.8508,-.9762;-1.9292,1.7293,.2954;.5175,3.4569,-.9726;-.405,3.193,-1.1588;-1.9709,2.2905,-1.3769;-1.6668,1.5373,-1.9343;3.4592,-1.4696,1.2132;2.6878,-1.8345,.7629;-3.5697,-.4595,1.9193;-3.6732,-.9651,1.1062;-3.0298,-1.0301,2.4768;-.8902,.201,-2.7513;.0124,.3627,-2.4361;-1.187,-.5414,-2.2133;4.0144,.5762,-.5185;4.4554,.1677,-1.2702;3.8829,-.1582,.1213; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2191 GEPOL Volume 1390.2321 GEPOL Surface-area 1032.0005 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60159684 1073.71176043 -2084.31335726 -3539.35402570 1455.04066843 -0.07814199 -2014.92169635 1004.32009951 2.00625448 60.999930049968 60.999930049968 121.999860099937 -64.260979180514 -5.529229807273 -69.790208987788 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 -681.8227 -681.7108 -681.5916 -530.9533 -530.6019 -530.4744 -530.4533 -530.3874 -530.3423 -530.3144 -530.2562 -530.2026 -192.2556 -35.7280 -34.4586 -34.3578 -31.3046 -30.6509 -30.6166 -30.5462 -30.3615 -30.2564 -30.0682 -29.8965 -29.7169 -17.6487 -17.1786 -16.5462 -16.3580 -16.2448 -16.1723 -16.0999 -16.0160 -15.9357 -15.8674 -15.8248 -15.3216 -15.0285 -13.6547 -13.3949 -13.1468 -12.9309 -12.8569 -12.6702 -12.6003 -12.4821 -12.2964 -12.1904 -12.0792 -11.8619 -11.7094 -11.5681 -11.1683 -10.4346 -10.3610 -10.3045 -10.2914 -10.2488 -10.1615 -10.1384 -10.0327 2.8140 3.5655 3.7427 4.5226 4.7981 5.0189 5.9429 6.1348 6.3114 6.4158 7.3464 7.6778 7.9954 8.1460 8.3868 8.9381 8.9439 9.3264 9.5305 9.9166 10.3614 11.1496 11.7051 13.4184 13.9205 14.9776 21.7272 22.3367 22.6878 22.9155 23.0573 23.4593 23.7091 23.9775 24.3116 24.7651 24.9583 25.0885 25.3329 25.9282 26.1964 26.2797 26.5883 26.9324 27.1555 27.5756 27.9812 28.2758 28.3960 28.4943 28.8531 29.1530 29.9230 29.9679 30.2521 30.6706 30.8525 31.0100 31.3023 31.3715 31.5406 31.8909 32.0632 32.3717 32.7238 32.8285 33.0897 33.3788 33.4870 33.9164 34.1299 34.2467 34.7903 34.9187 35.5425 35.9500 36.1178 36.4098 37.1303 37.2792 37.4942 37.9625 38.2958 39.1791 40.2295 40.5161 42.1791 42.5064 45.0238 45.8603 45.9309 47.1266 47.3967 47.6702 47.8325 47.9060 48.1074 48.1572 48.1728 48.2660 48.3155 48.3533 48.3890 48.4462 48.4630 48.5565 48.6218 48.7563 48.8053 48.8263 48.9024 48.9719 49.0986 49.2160 49.4558 49.5290 50.2555 50.3723 51.8475 51.9541 52.4195 52.7507 53.0642 53.5818 54.1205 54.3126 54.5810 55.3823 55.8327 57.3173 60.7881 64.9808 66.1179 66.3170 67.2025 67.5878 67.6781 68.6612 69.3995 69.6583 70.0093 71.3105 72.4019 72.4825 72.8744 73.0573 73.5325 74.1972 74.3641 75.1106 76.3917 77.5956 81.1388 83.1444 88.4057 88.9408 89.0594 270.2456 687.5102 688.3827 689.3486 692.0560 692.9235 694.3470 695.6630 697.2684 699.7047 891.0269 891.1183 899.5890 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 0.705463 -0.389283 -0.405191 -0.402994 -0.827931 0.521202 0.524751 0.474844 0.463156 0.469625 -0.944866 0.471931 -0.938021 0.470842 0.477723 0.471372 -0.902048 0.465048 -0.894071 0.470735 -0.887094 0.472055 -0.866135 0.472089 0.473748 -0.897613 0.464942 0.465549 -0.908138 0.463667 0.464643 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 4.2945 9.3893 9.4052 9.4030 8.8279 0.4788 0.4752 0.5252 0.5368 0.5304 8.9449 0.5281 8.9380 0.5292 0.5223 0.5286 8.9020 0.5350 8.8941 0.5293 8.8871 0.5279 8.8661 0.5279 0.5263 8.8976 0.5351 0.5345 8.9081 0.5363 0.5354 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 0.7055 -0.3893 -0.4052 -0.4030 -0.8279 0.5212 0.5248 0.4748 0.4632 0.4696 -0.9449 0.4719 -0.9380 0.4708 0.4777 0.4714 -0.9020 0.4650 -0.8941 0.4707 -0.8871 0.4721 -0.8661 0.4721 0.4737 -0.8976 0.4649 0.4655 -0.9081 0.4637 0.4646 3.6680 1.0140 1.0013 1.0031 1.7973 0.7485 0.7432 0.7605 0.7703 0.7643 1.6496 0.8036 1.6332 0.8040 0.8019 0.8016 1.6490 0.8043 1.6970 0.8018 1.6648 0.7866 1.6925 0.7647 0.7623 1.6560 0.7948 0.7845 1.6445 0.7693 0.8083 3.6680 1.0140 1.0013 1.0031 1.7973 0.7485 0.7432 0.7605 0.7703 0.7643 1.6496 0.8036 1.6332 0.8040 0.8019 0.8016 1.6490 0.8043 1.6970 0.8018 1.6648 0.7866 1.6925 0.7647 0.7623 1.6560 0.7948 0.7845 1.6445 0.7693 0.8083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9782 0.8970 0.9169 0.7786 0.4827 0.4725 0.2609 0.2611 0.7579 0.7706 0.7649 0.6310 0.6134 0.1693 0.6526 0.6583 0.1494 0.1838 0.1383 0.6797 0.1242 0.6403 0.1590 0.7159 0.1480 0.7579 0.7571 0.7146 0.7413 0.7705 0.6604 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 28 15 18 16 17 17 18 18 19 19 25 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013233768 -1010.510325660387 1.82264 -2.92570 -1.10306 18.72109 -17.33655 1.38454 -5.26835 4.92909 -0.33926 1.80244 4.58144 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:-.1765,-1.5619,.5117;-.4197,-2.1092,1.7631;.8841,-2.2248,-.1173;-1.3242,-1.6655,-.2828;.2126,-.1343,.6926;-.5822,.5098,.9313;.7591,.3024,-.0958;-2.7624,2.639,-1.7989;.5285,3.6178,-.0235;3.0895,-1.0319,1.987;1.4655,.9353,-1.1637;1.2284,1.8936,-1.1051;-1.6962,1.3902,1.1872;-2.4281,.7871,1.4512;2.4384,.8508,-.9762;-1.9292,1.7293,.2954;.5175,3.4569,-.9726;-.405,3.193,-1.1588;-1.9709,2.2905,-1.3769;-1.6668,1.5373,-1.9343;3.4592,-1.4696,1.2132;2.6878,-1.8345,.7629;-3.5697,-.4595,1.9193;-3.6732,-.9651,1.1062;-3.0298,-1.0301,2.4768;-.8902,.201,-2.7513;.0124,.3627,-2.4361;-1.187,-.5414,-2.2133;4.0144,.5762,-.5185;4.4554,.1677,-1.2702;3.8829,-.1582,.1213; 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 1073.7117604255 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 1.810e-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 0.013 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;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:-.1765,-1.5619,.5117;-.4197,-2.1092,1.7631;.8841,-2.2248,-.1173;-1.3242,-1.6655,-.2828;.2126,-.1343,.6926;-.5822,.5098,.9313;.7591,.3024,-.0958;-2.7624,2.639,-1.7989;.5285,3.6178,-.0235;3.0895,-1.0319,1.987;1.4655,.9353,-1.1637;1.2284,1.8936,-1.1051;-1.6962,1.3902,1.1872;-2.4281,.7871,1.4512;2.4384,.8508,-.9762;-1.9292,1.7293,.2954;.5175,3.4569,-.9726;-.405,3.193,-1.1588;-1.9709,2.2905,-1.3769;-1.6668,1.5373,-1.9343;3.4592,-1.4696,1.2132;2.6878,-1.8345,.7629;-3.5697,-.4595,1.9193;-3.6732,-.9651,1.1062;-3.0298,-1.0301,2.4768;-.8902,.201,-2.7513;.0124,.3627,-2.4361;-1.187,-.5414,-2.2133;4.0144,.5762,-.5185;4.4554,.1677,-1.2702;3.8829,-.1582,.1213; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2191 GEPOL Volume 1390.2321 GEPOL Surface-area 1032.0005 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60158195 1073.71176043 -2084.31334238 -3539.35402146 1455.04067908 -0.07814236 -2014.92152066 1004.31993871 2.00625462 60.999930064302 60.999930064302 121.999860128603 -64.261018135679 -5.529231754916 -69.790249890595 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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