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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5904,-1.7357,.4824;.0749,-2.9451,.9439;1.9484,-1.8505,.2119;-.0963,-1.3582,-.6803;.4013,-.7126,1.5588;1.166,-.0421,1.6564;-.5283,-.1572,1.5451;1.6224,2.0328,-1.08;-2.7742,-1.8901,.1757;-1.6832,.5536,1.5436;-1.5865,1.2835,.8734;2.2747,.9979,1.7815;2.0575,1.6208,1.0463;-2.3798,-.0467,1.2059;3.0746,.551,1.4957;1.4875,2.5528,-.252;1.9488,3.3872,-.387;-3.4402,-1.3227,.5873;-3.71,-1.81,1.3737;-1.1856,.9277,-2.6004;-1.2741,.0668,-2.1741;-1.7982,.9,-3.3449;1.6818,1.0353,-2.4831;1.8903,.1565,-2.1372;.7315,.9902,-2.6926;-1.3295,2.4903,-.2405;-1.4452,2.0335,-1.0912;-.3651,2.6299,-.1902; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 936.0129745588 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.905e-02 Time for diagonalization 0.013 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 0.027 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5904,-1.7357,.4824;.0749,-2.9451,.9439;1.9484,-1.8505,.2119;-.0963,-1.3582,-.6803;.4013,-.7126,1.5588;1.166,-.0421,1.6564;-.5283,-.1572,1.5451;1.6224,2.0328,-1.08;-2.7742,-1.8901,.1757;-1.6832,.5536,1.5436;-1.5865,1.2835,.8734;2.2747,.9979,1.7815;2.0575,1.6208,1.0463;-2.3798,-.0467,1.2059;3.0746,.551,1.4957;1.4875,2.5528,-.252;1.9488,3.3872,-.387;-3.4402,-1.3227,.5873;-3.71,-1.81,1.3737;-1.1856,.9277,-2.6004;-1.2741,.0668,-2.1741;-1.7982,.9,-3.3449;1.6818,1.0353,-2.4831;1.8903,.1565,-2.1372;.7315,.9902,-2.6926;-1.3295,2.4903,-.2405;-1.4452,2.0335,-1.0912;-.3651,2.6299,-.1902; 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 2011 GEPOL Volume 1283.4423 GEPOL Surface-area 963.6752 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30962519 936.01297456 -1870.32259975 -3160.29796226 1289.97536252 -0.08128256 -1862.82172538 928.51210020 2.00624389 55.999991246536 55.999991246536 111.999982493072 -59.251399801103 -5.080711591273 -64.332111392376 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5744 -681.5500 -681.4256 -530.8518 -530.7542 -530.5877 -530.4972 -530.4712 -530.3736 -530.3356 -530.0427 -192.1194 -35.5501 -34.2716 -34.1786 -31.2600 -30.7431 -30.6544 -30.5300 -30.3350 -30.2024 -29.9412 -29.7428 -17.5304 -17.1136 -16.4587 -16.3264 -16.2707 -16.2131 -16.1218 -15.9883 -15.8598 -15.7733 -15.1654 -14.9083 -13.5062 -13.3786 -12.9491 -12.9278 -12.6883 -12.6444 -12.5105 -12.3519 -12.2295 -12.0148 -11.8200 -11.6713 -11.4110 -11.1634 -10.5112 -10.3915 -10.3363 -10.3086 -10.2241 -10.1699 -9.9653 2.6043 3.4853 3.9511 4.6250 4.9077 5.6459 5.7004 6.3881 6.8403 7.0408 7.3735 7.7927 8.1284 8.4518 8.8450 8.9640 9.3590 9.7941 10.4467 10.6497 11.6804 13.2057 14.1896 15.0977 21.5311 22.5602 22.8214 23.0624 23.3704 23.7500 23.8317 24.0173 24.4224 24.9813 25.2435 25.5698 25.9647 26.1070 26.5066 26.7465 26.8948 27.2685 27.8259 28.0636 28.4865 28.8819 29.3667 29.6770 29.8636 30.0982 30.4407 30.7964 31.2099 31.3524 31.6364 31.8905 32.1139 32.4338 32.6503 33.0265 33.1408 33.4469 33.5735 33.7477 34.0862 34.4491 34.9407 35.0460 35.3657 36.0195 36.1081 36.3721 36.7207 37.0784 37.6203 37.6272 37.9493 38.9867 39.7499 40.8304 41.1771 45.0602 45.7644 45.9371 47.0258 47.4076 47.7969 47.8367 47.8595 47.9317 48.0725 48.2325 48.2342 48.2929 48.3295 48.3847 48.5074 48.5543 48.6300 48.7923 48.8690 48.9637 49.0035 49.1700 49.2438 49.7431 50.2275 50.7911 51.4720 52.0011 52.2239 52.5805 52.8323 53.3892 53.8222 54.7296 54.8299 55.8239 57.1110 60.6778 64.8917 65.0663 66.4411 66.9545 66.9655 68.4338 68.9095 69.5986 70.2394 70.5175 72.0615 72.4180 72.6007 73.2283 74.1854 74.4328 75.0372 75.9636 77.2778 81.3545 82.8572 87.7673 88.7668 88.8815 270.3125 686.5327 688.3207 690.3477 692.6419 693.1369 695.7850 696.9512 699.3558 890.5349 891.2591 899.1604 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.701387 -0.399086 -0.401142 -0.410103 -0.827465 0.519355 0.527494 0.473890 0.474087 -0.944009 0.473463 -0.904436 0.477906 0.470471 0.470408 -0.892261 0.474547 -0.869981 0.472708 -0.858696 0.471416 0.480959 -0.895662 0.467496 0.462082 -0.929285 0.456189 0.458266 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2986 9.3991 9.4011 9.4101 8.8275 0.4806 0.4725 0.5261 0.5259 8.9440 0.5265 8.9044 0.5221 0.5295 0.5296 8.8923 0.5255 8.8700 0.5273 8.8587 0.5286 0.5190 8.8957 0.5325 0.5379 8.9293 0.5438 0.5417 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7014 -0.3991 -0.4011 -0.4101 -0.8275 0.5194 0.5275 0.4739 0.4741 -0.9440 0.4735 -0.9044 0.4779 0.4705 0.4704 -0.8923 0.4745 -0.8700 0.4727 -0.8587 0.4714 0.4810 -0.8957 0.4675 0.4621 -0.9293 0.4562 0.4583 3.6717 0.9987 0.9968 0.9897 1.7978 0.7535 0.7355 0.7995 0.7637 1.6240 0.8064 1.6667 0.7950 0.8047 0.7656 1.7039 0.7597 1.6846 0.7609 1.7299 0.7720 0.7542 1.6570 0.7700 0.8041 1.6243 0.8106 0.8104 3.6717 0.9987 0.9968 0.9897 1.7978 0.7535 0.7355 0.7995 0.7637 1.6240 0.8064 1.6667 0.7950 0.8047 0.7656 1.7039 0.7597 1.6846 0.7609 1.7299 0.7720 0.7542 1.6570 0.7700 0.8041 1.6243 0.8106 0.8104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9670 0.9533 0.9119 0.7744 0.5240 0.4412 0.2242 0.2897 0.6317 0.1646 0.7538 0.6159 0.6537 0.1881 0.6394 0.7611 0.1535 0.1491 0.7583 0.1203 0.7625 0.7415 0.7528 0.1054 0.1095 0.7619 0.6982 0.7017 0.6912 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 19 26 22 23 22 24 25 26 25 27 -0.011349623 -934.229149067412 -6.01659 5.46443 -0.55217 19.16102 -17.84341 1.31762 -4.78383 2.53747 -2.24636 2.66217 6.76670 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5859,-1.7402,.4831;.0741,-2.9474,.9509;1.9431,-1.8549,.2081;-.1047,-1.3692,-.6782;.4037,-.7116,1.5547;1.1706,-.0415,1.6453;-.5278,-.1578,1.5462;1.6187,2.0329,-1.0765;-2.7893,-1.8955,.1644;-1.6822,.5564,1.5442;-1.5855,1.2863,.8734;2.2755,1.0012,1.7785;2.0616,1.6255,1.0435;-2.3745,-.0503,1.1996;3.0842,.558,1.4997;1.4877,2.5565,-.2495;1.9496,3.3898,-.389;-3.4351,-1.3186,.5878;-3.7077,-1.8088,1.3709;-1.1826,.921,-2.5933;-1.2803,.0589,-2.1744;-1.7846,.9013,-3.3453;1.6738,1.0392,-2.4777;1.888,.164,-2.1362;.7234,.9895,-2.6795;-1.3276,2.4928,-.242;-1.4412,2.0308,-1.0907;-.3629,2.6304,-.1896; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 936.2928271308 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 1.918e-02 Time for diagonalization 0.013 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 0.028 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5859,-1.7402,.4831;.0741,-2.9474,.9509;1.9431,-1.8549,.2081;-.1047,-1.3692,-.6782;.4037,-.7116,1.5547;1.1706,-.0415,1.6453;-.5278,-.1578,1.5462;1.6187,2.0329,-1.0765;-2.7893,-1.8955,.1644;-1.6822,.5564,1.5442;-1.5855,1.2863,.8734;2.2755,1.0012,1.7785;2.0616,1.6255,1.0435;-2.3745,-.0503,1.1996;3.0842,.558,1.4997;1.4877,2.5565,-.2495;1.9496,3.3898,-.389;-3.4351,-1.3186,.5878;-3.7077,-1.8088,1.3709;-1.1826,.921,-2.5933;-1.2803,.0589,-2.1744;-1.7846,.9013,-3.3453;1.6738,1.0392,-2.4777;1.888,.164,-2.1362;.7234,.9895,-2.6795;-1.3276,2.4928,-.242;-1.4412,2.0308,-1.0907;-.3629,2.6304,-.1896; 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 2012 GEPOL Volume 1282.4915 GEPOL Surface-area 962.9699 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30987893 936.29282713 -1870.60270606 -3160.88839756 1290.28569150 -0.08161809 -1862.83079151 928.52091258 2.00623461 55.999994541363 55.999994541363 111.999989082726 -59.252876842887 -5.081073423485 -64.333950266372 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5691 -681.5391 -681.4244 -530.8518 -530.7529 -530.5699 -530.5008 -530.4717 -530.3513 -530.3450 -530.0407 -192.1042 -35.5519 -34.2658 -34.1819 -31.2455 -30.7621 -30.6541 -30.5439 -30.3312 -30.2113 -29.9332 -29.7330 -17.5241 -17.1079 -16.4708 -16.3241 -16.2516 -16.2041 -16.1409 -16.0105 -15.8590 -15.7720 -15.1673 -14.9060 -13.5073 -13.3850 -12.9463 -12.9336 -12.6898 -12.6485 -12.5121 -12.3462 -12.2258 -12.0125 -11.8144 -11.6682 -11.4063 -11.1557 -10.5186 -10.3922 -10.3371 -10.3051 -10.2240 -10.1642 -9.9606 2.6153 3.4962 3.9555 4.6442 4.8973 5.6600 5.7023 6.4011 6.8465 7.0481 7.4073 7.8048 8.1369 8.4568 8.8581 8.9737 9.3756 9.7890 10.4231 10.6517 11.6932 13.2203 14.1867 15.1200 21.5217 22.5567 22.8115 23.0488 23.3655 23.7627 23.8290 24.0172 24.4292 24.9670 25.2502 25.5766 25.9682 26.1066 26.5094 26.7570 26.9072 27.2914 27.8427 28.0794 28.4879 28.8911 29.4130 29.6753 29.8628 30.1019 30.4423 30.8169 31.2277 31.3668 31.6476 31.9038 32.1362 32.4503 32.6483 33.0121 33.1446 33.4576 33.5615 33.7499 34.0703 34.4283 34.9475 35.0481 35.3594 35.9845 36.0820 36.3562 36.7184 37.0840 37.6292 37.6434 37.9661 38.9803 39.7433 40.8602 41.1980 45.0741 45.7996 45.9736 47.0359 47.4142 47.7952 47.8437 47.8571 47.9269 48.0787 48.2310 48.2432 48.2916 48.3115 48.3736 48.5118 48.5553 48.6215 48.7951 48.8774 48.9583 49.0028 49.2061 49.2583 49.7465 50.2143 50.7721 51.4845 52.0345 52.2132 52.5743 52.8233 53.3918 53.8254 54.7363 54.8375 55.8306 57.0931 60.7166 64.9466 65.1057 66.4587 67.0015 67.1277 68.4490 68.8994 69.6109 70.2547 70.5327 72.0817 72.4970 72.6824 73.3499 74.1933 74.4515 75.0665 75.9248 77.2582 81.3038 82.8492 87.7773 88.7948 88.9202 270.3532 686.5473 688.3410 690.3976 692.7008 693.1896 695.8213 696.9682 699.3441 890.5687 891.2520 899.1682 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699569 -0.398140 -0.401796 -0.409449 -0.827393 0.519431 0.527200 0.474109 0.474148 -0.944804 0.473097 -0.904877 0.478179 0.470987 0.470631 -0.892601 0.474584 -0.869147 0.472904 -0.858048 0.471804 0.481151 -0.896069 0.467308 0.462375 -0.929685 0.456310 0.458221 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3004 9.3981 9.4018 9.4094 8.8274 0.4806 0.4728 0.5259 0.5259 8.9448 0.5269 8.9049 0.5218 0.5290 0.5294 8.8926 0.5254 8.8691 0.5271 8.8580 0.5282 0.5188 8.8961 0.5327 0.5376 8.9297 0.5437 0.5418 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6996 -0.3981 -0.4018 -0.4094 -0.8274 0.5194 0.5272 0.4741 0.4741 -0.9448 0.4731 -0.9049 0.4782 0.4710 0.4706 -0.8926 0.4746 -0.8691 0.4729 -0.8580 0.4718 0.4812 -0.8961 0.4673 0.4624 -0.9297 0.4563 0.4582 3.6742 1.0000 0.9955 0.9905 1.7977 0.7535 0.7358 0.7993 0.7634 1.6235 0.8068 1.6661 0.7947 0.8039 0.7654 1.7037 0.7597 1.6861 0.7607 1.7316 0.7715 0.7540 1.6569 0.7699 0.8043 1.6239 0.8104 0.8105 3.6742 1.0000 0.9955 0.9905 1.7977 0.7535 0.7358 0.7993 0.7634 1.6235 0.8068 1.6661 0.7947 0.8039 0.7654 1.7037 0.7597 1.6861 0.7607 1.7316 0.7715 0.7540 1.6569 0.7699 0.8043 1.6239 0.8104 0.8105 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9685 0.9523 0.9134 0.7751 0.5231 0.4411 0.2248 0.2902 0.6305 0.1655 0.7540 0.6162 0.6519 0.1881 0.6385 0.7610 0.1540 0.1500 0.7583 0.1206 0.7624 0.7414 0.7527 0.1071 0.1096 0.7622 0.6967 0.7014 0.6909 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 19 26 22 23 22 24 25 26 25 27 -0.011353994 -934.229305489852 -5.97658 5.42113 -0.55545 19.19544 -17.89209 1.30335 -4.81328 2.53314 -2.28014 2.68445 6.82333 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5794,-1.7462,.4845;.0675,-2.9475,.9633;1.9359,-1.866,.2045;-.1156,-1.3836,-.6756;.4069,-.7081,1.5475;1.178,-.0407,1.6338;-.5237,-.1524,1.54;1.6135,2.037,-1.0728;-2.807,-1.8994,.145;-1.6825,.5562,1.5447;-1.5868,1.2872,.8747;2.2796,1.0029,1.7708;2.0679,1.6313,1.0382;-2.3673,-.0589,1.1907;3.0976,.568,1.4998;1.4886,2.5633,-.2455;1.9502,3.3958,-.3903;-3.4279,-1.3105,.5865;-3.7029,-1.8054,1.3656;-1.1784,.9086,-2.5804;-1.2911,.043,-2.1735;-1.7624,.902,-3.3466;1.6592,1.0464,-2.4671;1.8858,.1742,-2.1313;.7069,.9883,-2.6574;-1.3243,2.4934,-.243;-1.4333,2.0265,-1.09;-.3598,2.6331,-.188; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 936.9225906542 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 1.922e-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 0.028 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5794,-1.7462,.4845;.0675,-2.9475,.9633;1.9359,-1.866,.2045;-.1156,-1.3836,-.6756;.4069,-.7081,1.5475;1.178,-.0407,1.6338;-.5237,-.1524,1.54;1.6135,2.037,-1.0728;-2.807,-1.8994,.145;-1.6825,.5562,1.5447;-1.5868,1.2872,.8747;2.2796,1.0029,1.7708;2.0679,1.6313,1.0382;-2.3673,-.0589,1.1907;3.0976,.568,1.4998;1.4886,2.5633,-.2455;1.9502,3.3958,-.3903;-3.4279,-1.3105,.5865;-3.7029,-1.8054,1.3656;-1.1784,.9086,-2.5804;-1.2911,.043,-2.1735;-1.7624,.902,-3.3466;1.6592,1.0464,-2.4671;1.8858,.1742,-2.1313;.7069,.9883,-2.6574;-1.3243,2.4934,-.243;-1.4333,2.0265,-1.09;-.3598,2.6331,-.188; 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 2007 GEPOL Volume 1281.0405 GEPOL Surface-area 961.8485 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31024006 936.92259065 -1871.23283072 -3162.20916628 1290.97633556 -0.08204115 -1862.83599715 928.52575709 2.00622975 55.999995434124 55.999995434124 111.999990868248 -59.253681815408 -5.081585119251 -64.335266934659 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5655 -681.5274 -681.4239 -530.8435 -530.7692 -530.5838 -530.4980 -530.4655 -530.3399 -530.3377 -530.0327 -192.0922 -35.5524 -34.2594 -34.1859 -31.2303 -30.7803 -30.6572 -30.5550 -30.3221 -30.2079 -29.9181 -29.7169 -17.5203 -17.1000 -16.4829 -16.3265 -16.2339 -16.1938 -16.1581 -16.0275 -15.8553 -15.7680 -15.1685 -14.9040 -13.5103 -13.3951 -12.9556 -12.9321 -12.6895 -12.6540 -12.5112 -12.3350 -12.2196 -12.0086 -11.8093 -11.6581 -11.4024 -11.1429 -10.5308 -10.3982 -10.3369 -10.2970 -10.2198 -10.1544 -9.9510 2.6250 3.5010 3.9614 4.6581 4.8937 5.6715 5.7037 6.4120 6.8491 7.0572 7.4484 7.8400 8.1375 8.4639 8.8665 8.9909 9.4067 9.8068 10.4057 10.6474 11.7074 13.2379 14.1737 15.1330 21.5153 22.5422 22.7947 23.0266 23.3506 23.7766 23.8289 24.0293 24.4330 24.9434 25.2541 25.5629 25.9750 26.0962 26.4905 26.7638 26.9095 27.3054 27.8496 28.1008 28.4941 28.9122 29.4805 29.6759 29.8773 30.1146 30.4622 30.8489 31.2455 31.3847 31.6718 31.9255 32.1663 32.4722 32.6662 32.9893 33.1350 33.4504 33.5576 33.7546 34.0446 34.4144 34.9530 35.0615 35.3499 35.9279 36.0546 36.3293 36.7120 37.1026 37.6502 37.6680 37.9880 38.9634 39.7279 40.8569 41.1935 45.0964 45.8165 45.9981 47.0392 47.4183 47.7995 47.8491 47.8610 47.9320 48.0874 48.2317 48.2495 48.2819 48.3045 48.3602 48.5208 48.5605 48.6193 48.8016 48.8790 48.9568 49.0043 49.2349 49.2777 49.7612 50.2164 50.7595 51.5126 52.0610 52.2065 52.5727 52.8138 53.3902 53.8509 54.7385 54.8380 55.8165 57.0955 60.7473 64.9579 65.1105 66.4534 67.0391 67.3321 68.4933 68.9293 69.6472 70.2751 70.5620 72.1822 72.5229 72.7173 73.4566 74.2119 74.4984 75.1361 75.9508 77.2786 81.2626 82.8500 87.7902 88.7977 88.9619 270.3890 686.5462 688.3431 690.4759 692.8006 693.2786 695.8787 697.0001 699.3682 890.5987 891.2330 899.1711 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697919 -0.397106 -0.402806 -0.408797 -0.827510 0.519515 0.526744 0.474489 0.474554 -0.945885 0.472581 -0.905218 0.478406 0.471739 0.470678 -0.893270 0.474533 -0.868345 0.473419 -0.857281 0.472662 0.481745 -0.897486 0.467275 0.463168 -0.930304 0.456541 0.458038 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3021 9.3971 9.4028 9.4088 8.8275 0.4805 0.4733 0.5255 0.5254 8.9459 0.5274 8.9052 0.5216 0.5283 0.5293 8.8933 0.5255 8.8683 0.5266 8.8573 0.5273 0.5183 8.8975 0.5327 0.5368 8.9303 0.5435 0.5420 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6979 -0.3971 -0.4028 -0.4088 -0.8275 0.5195 0.5267 0.4745 0.4746 -0.9459 0.4726 -0.9052 0.4784 0.4717 0.4707 -0.8933 0.4745 -0.8683 0.4734 -0.8573 0.4727 0.4817 -0.8975 0.4673 0.4632 -0.9303 0.4565 0.4580 3.6766 1.0013 0.9939 0.9912 1.7969 0.7536 0.7362 0.7990 0.7629 1.6227 0.8072 1.6655 0.7945 0.8029 0.7653 1.7031 0.7598 1.6881 0.7601 1.7343 0.7706 0.7534 1.6558 0.7698 0.8042 1.6232 0.8101 0.8108 3.6766 1.0013 0.9939 0.9912 1.7969 0.7536 0.7362 0.7990 0.7629 1.6227 0.8072 1.6655 0.7945 0.8029 0.7653 1.7031 0.7598 1.6881 0.7601 1.7343 0.7706 0.7534 1.6558 0.7698 0.8042 1.6232 0.8101 0.8108 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9702 0.9510 0.9148 0.7758 0.5221 0.4406 0.2254 0.2910 0.6284 0.1671 0.7539 0.6171 0.6489 0.1877 0.6373 0.7611 0.1549 0.1520 0.7583 0.1210 0.7619 0.7409 0.7520 0.1104 0.1097 0.7625 0.6932 0.7009 0.6908 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 19 26 22 23 22 24 25 26 25 27 -0.011369009 -934.229442204979 -5.90540 5.35200 -0.55339 19.25498 -17.95958 1.29539 -4.86817 2.53031 -2.33786 2.72945 6.93770 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5727,-1.7517,.4856;.0598,-2.9461,.9785;1.9277,-1.8793,.1974;-.1297,-1.3977,-.6721;.4119,-.7033,1.5398;1.1862,-.0379,1.6222;-.5201,-.1501,1.5399;1.609,2.0437,-1.0685;-2.8225,-1.8977,.1211;-1.6818,.5547,1.5418;-1.5868,1.2844,.8706;2.2859,1.0038,1.7613;2.074,1.6367,1.0319;-2.3617,-.0668,1.1842;3.1092,.5767,1.4944;1.4902,2.5726,-.2407;1.9516,3.4044,-.3905;-3.4208,-1.3002,.5827;-3.6954,-1.8009,1.3583;-1.1746,.8927,-2.565;-1.3053,.0226,-2.1719;-1.7361,.9013,-3.3487;1.64,1.0557,-2.4537;1.8872,.1863,-2.1237;.6843,.9833,-2.6283;-1.3208,2.4944,-.2449;-1.4234,2.0206,-1.0893;-.3567,2.6363,-.185; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.7407834353 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 1.932e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5727,-1.7517,.4856;.0598,-2.9461,.9785;1.9277,-1.8793,.1974;-.1297,-1.3977,-.6721;.4119,-.7033,1.5398;1.1862,-.0379,1.6222;-.5201,-.1501,1.5399;1.609,2.0437,-1.0685;-2.8225,-1.8977,.1211;-1.6818,.5547,1.5418;-1.5868,1.2844,.8706;2.2859,1.0038,1.7613;2.074,1.6367,1.0319;-2.3617,-.0668,1.1842;3.1092,.5767,1.4944;1.4902,2.5726,-.2407;1.9516,3.4044,-.3905;-3.4208,-1.3002,.5827;-3.6954,-1.8009,1.3583;-1.1746,.8927,-2.565;-1.3053,.0226,-2.1719;-1.7361,.9013,-3.3487;1.64,1.0557,-2.4537;1.8872,.1863,-2.1237;.6843,.9833,-2.6283;-1.3208,2.4944,-.2449;-1.4234,2.0206,-1.0893;-.3567,2.6363,-.185; 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 2001 GEPOL Volume 1279.7619 GEPOL Surface-area 960.6546 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31060065 937.74078344 -1872.05138409 -3163.90849680 1291.85711272 -0.08244833 -1862.83415280 928.52355215 2.00623253 55.999996904734 55.999996904734 111.999993809469 -59.253705645102 -5.082100931683 -64.335806576785 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5628 -681.5196 -681.4221 -530.8320 -530.7965 -530.6034 -530.4912 -530.4539 -530.3356 -530.3170 -530.0246 -192.0871 -35.5493 -34.2534 -34.1861 -31.2169 -30.7944 -30.6618 -30.5587 -30.3122 -30.1915 -29.9012 -29.7017 -17.5185 -17.0996 -16.4922 -16.3339 -16.2253 -16.1860 -16.1698 -16.0326 -15.8496 -15.7670 -15.1667 -14.9019 -13.5147 -13.4056 -12.9669 -12.9253 -12.6871 -12.6559 -12.5053 -12.3242 -12.2100 -12.0030 -11.8040 -11.6456 -11.3993 -11.1294 -10.5456 -10.4037 -10.3326 -10.2897 -10.2092 -10.1398 -9.9433 2.6312 3.5013 3.9682 4.6642 4.8983 5.6808 5.7035 6.4203 6.8506 7.0685 7.4930 7.8872 8.1290 8.4762 8.8623 9.0148 9.4474 9.8398 10.4046 10.6332 11.7228 13.2331 14.1595 15.1285 21.5036 22.5124 22.7754 22.9990 23.3307 23.7752 23.8483 24.0402 24.4309 24.9199 25.2513 25.5377 25.9810 26.0808 26.4643 26.7654 26.9032 27.3152 27.8463 28.1271 28.5040 28.9341 29.5535 29.6850 29.8992 30.1242 30.4841 30.8935 31.2581 31.4013 31.6991 31.9550 32.1994 32.4937 32.6984 32.9727 33.1222 33.4252 33.5608 33.7626 34.0153 34.4007 34.9564 35.0789 35.3409 35.8891 36.0296 36.2967 36.7072 37.0997 37.6707 37.6900 38.0102 38.9494 39.7094 40.8812 41.2062 45.1114 45.8271 46.0065 47.0385 47.4275 47.8050 47.8507 47.8667 47.9475 48.0905 48.2228 48.2424 48.2860 48.3072 48.3541 48.5245 48.5652 48.6293 48.8030 48.8777 48.9677 49.0101 49.2520 49.2927 49.7761 50.2178 50.7573 51.5218 52.0752 52.1980 52.5775 52.8091 53.3839 53.8752 54.7401 54.8415 55.7897 57.0945 60.7613 64.9494 65.0932 66.4371 67.0531 67.5518 68.5608 68.9871 69.6981 70.2816 70.5521 72.2987 72.5011 72.7373 73.5470 74.2476 74.5642 75.2293 76.0213 77.3379 81.2786 82.8510 87.7897 88.7851 88.9876 270.4024 686.5343 688.3476 690.5727 692.9235 693.3767 695.9447 697.0481 699.3653 890.6120 891.2117 899.1598 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697154 -0.396657 -0.403711 -0.408436 -0.827871 0.519640 0.526578 0.474893 0.474923 -0.946990 0.471933 -0.905532 0.478599 0.472509 0.470695 -0.894096 0.474408 -0.867762 0.473999 -0.856440 0.473810 0.482591 -0.899542 0.467248 0.464256 -0.930939 0.456924 0.457816 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3028 9.3967 9.4037 9.4084 8.8279 0.4804 0.4734 0.5251 0.5251 8.9470 0.5281 8.9055 0.5214 0.5275 0.5293 8.8941 0.5256 8.8678 0.5260 8.8564 0.5262 0.5174 8.8995 0.5328 0.5357 8.9309 0.5431 0.5422 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6972 -0.3967 -0.4037 -0.4084 -0.8279 0.5196 0.5266 0.4749 0.4749 -0.9470 0.4719 -0.9055 0.4786 0.4725 0.4707 -0.8941 0.4744 -0.8678 0.4740 -0.8564 0.4738 0.4826 -0.8995 0.4672 0.4643 -0.9309 0.4569 0.4578 3.6777 1.0018 0.9925 0.9917 1.7959 0.7535 0.7364 0.7986 0.7626 1.6215 0.8078 1.6650 0.7943 0.8021 0.7652 1.7022 0.7600 1.6898 0.7596 1.7374 0.7694 0.7526 1.6539 0.7696 0.8039 1.6224 0.8097 0.8111 3.6777 1.0018 0.9925 0.9917 1.7959 0.7535 0.7364 0.7986 0.7626 1.6215 0.8078 1.6650 0.7943 0.8021 0.7652 1.7022 0.7600 1.6898 0.7596 1.7374 0.7694 0.7526 1.6539 0.7696 0.8039 1.6224 0.8097 0.8111 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9709 0.9499 0.9157 0.7761 0.5208 0.4406 0.2262 0.2914 0.6258 0.1691 0.7536 0.6180 0.6460 0.1874 0.6360 0.7613 0.1559 0.1539 0.7584 0.1214 0.7612 0.7400 0.7511 0.1146 0.1096 0.7627 0.6884 0.7003 0.6907 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 19 26 22 23 22 24 25 26 25 27 -0.011391737 -934.229541331390 -5.82042 5.27398 -0.54643 19.30957 -18.02708 1.28248 -4.91776 2.52717 -2.39059 2.76735 7.03405 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5676,-1.755,.4869;.0498,-2.9427,.9911;1.921,-1.8928,.1939;-.1388,-1.406,-.67;.4163,-.6982,1.5334;1.1935,-.0355,1.6141;-.5149,-.1448,1.5342;1.6051,2.0521,-1.0654;-2.8281,-1.8885,.1027;-1.6819,.5503,1.5396;-1.587,1.2852,.8746;2.2931,1.0028,1.7525;2.079,1.6403,1.0272;-2.3584,-.0716,1.1757;3.1165,.58,1.4841;1.4922,2.5814,-.2362;1.9536,3.4127,-.3885;-3.4193,-1.2943,.5757;-3.6874,-1.7996,1.3508;-1.1727,.8782,-2.5535;-1.3167,.0058,-2.1697;-1.7168,.8966,-3.349;1.6236,1.0625,-2.4413;1.8894,.1961,-2.1151;.6647,.9768,-2.6027;-1.3186,2.4929,-.2464;-1.4156,2.0139,-1.0885;-.3554,2.6397,-.1831; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.4431788509 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 1.929e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5676,-1.755,.4869;.0498,-2.9427,.9911;1.921,-1.8928,.1939;-.1388,-1.406,-.67;.4163,-.6982,1.5334;1.1935,-.0355,1.6141;-.5149,-.1448,1.5342;1.6051,2.0521,-1.0654;-2.8281,-1.8885,.1027;-1.6819,.5503,1.5396;-1.587,1.2852,.8746;2.2931,1.0028,1.7525;2.079,1.6403,1.0272;-2.3584,-.0716,1.1757;3.1165,.58,1.4841;1.4922,2.5814,-.2362;1.9536,3.4127,-.3885;-3.4193,-1.2943,.5757;-3.6874,-1.7996,1.3508;-1.1727,.8782,-2.5535;-1.3167,.0058,-2.1697;-1.7168,.8966,-3.349;1.6236,1.0625,-2.4413;1.8894,.1961,-2.1151;.6647,.9768,-2.6027;-1.3186,2.4929,-.2464;-1.4156,2.0139,-1.0885;-.3554,2.6397,-.1831; 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 2002 GEPOL Volume 1278.8179 GEPOL Surface-area 959.5303 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31084541 938.44317885 -1872.75402426 -3165.32847217 1292.57444791 -0.08264594 -1862.83594166 928.52509625 2.00623112 56.000001279364 56.000001279364 112.000002558728 -59.254320025624 -5.082510956695 -64.336830982319 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5624 -681.5174 -681.4201 -530.8226 -530.8138 -530.6087 -530.4836 -530.4446 -530.3296 -530.3023 -530.0169 -192.0870 -35.5457 -34.2515 -34.1834 -31.2147 -30.8087 -30.6688 -30.5606 -30.3093 -30.1739 -29.8900 -29.6950 -17.5201 -17.1054 -16.5055 -16.3418 -16.2273 -16.1905 -16.1841 -16.0317 -15.8455 -15.7673 -15.1643 -14.9011 -13.5161 -13.4124 -12.9705 -12.9220 -12.6844 -12.6547 -12.4997 -12.3168 -12.2055 -11.9991 -11.8023 -11.6345 -11.3983 -11.1216 -10.5575 -10.4069 -10.3306 -10.2839 -10.1977 -10.1345 -9.9363 2.6357 3.5026 3.9794 4.6652 4.9100 5.6850 5.7048 6.4358 6.8601 7.0754 7.5263 7.9246 8.1239 8.4922 8.8554 9.0311 9.4824 9.8609 10.4162 10.6270 11.7324 13.2257 14.1537 15.1195 21.4991 22.4982 22.7674 22.9782 23.3127 23.7744 23.8701 24.0514 24.4280 24.9049 25.2559 25.5194 25.9919 26.0700 26.4450 26.7662 26.8983 27.3196 27.8358 28.1350 28.5093 28.9478 29.6003 29.6948 29.9125 30.1326 30.5020 30.9284 31.2671 31.4103 31.7171 31.9680 32.2279 32.5083 32.7257 32.9666 33.0945 33.4078 33.5691 33.7694 33.9973 34.4119 34.9594 35.1009 35.3387 35.8596 36.0354 36.2774 36.7024 37.1118 37.6918 37.7120 38.0348 38.9374 39.7071 40.8746 41.1953 45.1261 45.8205 46.0009 47.0318 47.4239 47.8078 47.8489 47.8702 47.9646 48.0901 48.1993 48.2481 48.2932 48.3122 48.3465 48.5289 48.5679 48.6414 48.8068 48.8840 48.9736 49.0124 49.2561 49.2943 49.7877 50.2288 50.7652 51.5378 52.0752 52.1861 52.5861 52.8060 53.3873 53.9074 54.7348 54.8440 55.7682 57.1166 60.7680 64.9586 65.0991 66.4300 67.0450 67.7246 68.6156 69.0355 69.7428 70.2848 70.5528 72.3589 72.4981 72.7616 73.6271 74.2946 74.6107 75.3110 76.0812 77.4091 81.3001 82.8725 87.7867 88.7690 88.9912 270.4026 686.5290 688.3563 690.6556 693.0269 693.4564 695.9917 697.0692 699.3869 890.6083 891.1993 899.1519 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697098 -0.396818 -0.403991 -0.408556 -0.828072 0.519771 0.526639 0.475155 0.475038 -0.947431 0.471738 -0.905712 0.478664 0.472855 0.470720 -0.894780 0.474250 -0.867549 0.474320 -0.855778 0.474680 0.483236 -0.901251 0.467174 0.465176 -0.931341 0.457195 0.457571 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3029 9.3968 9.4040 9.4086 8.8281 0.4802 0.4734 0.5248 0.5250 8.9474 0.5283 8.9057 0.5213 0.5271 0.5293 8.8948 0.5258 8.8675 0.5257 8.8558 0.5253 0.5168 8.9013 0.5328 0.5348 8.9313 0.5428 0.5424 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6971 -0.3968 -0.4040 -0.4086 -0.8281 0.5198 0.5266 0.4752 0.4750 -0.9474 0.4717 -0.9057 0.4787 0.4729 0.4707 -0.8948 0.4742 -0.8675 0.4743 -0.8558 0.4747 0.4832 -0.9013 0.4672 0.4652 -0.9313 0.4572 0.4576 3.6778 1.0016 0.9922 0.9916 1.7952 0.7535 0.7363 0.7983 0.7626 1.6209 0.8081 1.6647 0.7943 0.8018 0.7651 1.7014 0.7601 1.6905 0.7593 1.7398 0.7686 0.7520 1.6523 0.7696 0.8035 1.6219 0.8094 0.8114 3.6778 1.0016 0.9922 0.9916 1.7952 0.7535 0.7363 0.7983 0.7626 1.6209 0.8081 1.6647 0.7943 0.8018 0.7651 1.7014 0.7601 1.6905 0.7593 1.7398 0.7686 0.7520 1.6523 0.7696 0.8035 1.6219 0.8094 0.8114 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9708 0.9497 0.9155 0.7766 0.5198 0.4405 0.2270 0.2913 0.6239 0.1707 0.7533 0.6188 0.6445 0.1868 0.6351 0.7613 0.1568 0.1550 0.7585 0.1214 0.7609 0.7393 0.7504 0.1180 0.1095 0.7628 0.6843 0.7000 0.6909 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 19 26 22 23 22 24 25 26 25 27 -0.011414533 -934.229595244556 -5.74071 5.21694 -0.52377 19.35997 -18.06691 1.29306 -4.95724 2.53218 -2.42505 2.79771 7.11123 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5646,-1.7557,.488;.0418,-2.9385,.9993;1.9164,-1.9019,.1922;-.144,-1.4084,-.6686;.4198,-.6944,1.5301;1.1982,-.0331,1.6098;-.5121,-.143,1.5337;1.6029,2.059,-1.0626;-2.829,-1.8779,.0856;-1.6798,.5495,1.5375;-1.586,1.2816,.8702;2.2995,1.0011,1.7454;2.0831,1.6421,1.0237;-2.3577,-.0722,1.1787;3.1206,.579,1.4723;1.4937,2.5889,-.2327;1.9562,3.4195,-.3859;-3.4185,-1.2901,.5693;-3.6803,-1.8032,1.3416;-1.1732,.867,-2.5458;-1.3246,-.0059,-2.1671;-1.7049,.8892,-3.3489;1.6127,1.0648,-2.4308;1.887,.2006,-2.1054;.6526,.9729,-2.5862;-1.318,2.4934,-.2474;-1.4113,2.0102,-1.0874;-.3557,2.6435,-.1814; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.9997326196 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 1.926e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5646,-1.7557,.488;.0418,-2.9385,.9993;1.9164,-1.9019,.1922;-.144,-1.4084,-.6686;.4198,-.6944,1.5301;1.1982,-.0331,1.6098;-.5121,-.143,1.5337;1.6029,2.059,-1.0626;-2.829,-1.8779,.0856;-1.6798,.5495,1.5375;-1.586,1.2816,.8702;2.2995,1.0011,1.7454;2.0831,1.6421,1.0237;-2.3577,-.0722,1.1787;3.1206,.579,1.4723;1.4937,2.5889,-.2327;1.9562,3.4195,-.3859;-3.4185,-1.2901,.5693;-3.6803,-1.8032,1.3416;-1.1732,.867,-2.5458;-1.3246,-.0059,-2.1671;-1.7049,.8892,-3.3489;1.6127,1.0648,-2.4308;1.887,.2006,-2.1054;.6526,.9729,-2.5862;-1.318,2.4934,-.2474;-1.4113,2.0102,-1.0874;-.3557,2.6435,-.1814; 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 1998 GEPOL Volume 1278.5182 GEPOL Surface-area 958.9018 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31096612 938.99973262 -1873.31069874 -3166.43671345 1293.12601471 -0.08271003 -1862.84149644 928.53053032 2.00622536 56.000007050810 56.000007050810 112.000014101621 -59.255298890382 -5.082755733934 -64.338054624316 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5619 -681.5187 -681.4161 -530.8199 -530.8163 -530.6133 -530.4777 -530.4419 -530.3172 -530.2940 -530.0166 -192.0870 -35.5428 -34.2522 -34.1787 -31.2177 -30.8204 -30.6698 -30.5587 -30.3119 -30.1674 -29.8866 -29.6982 -17.5226 -17.1154 -16.5169 -16.3482 -16.2343 -16.1944 -16.1863 -16.0350 -15.8439 -15.7731 -15.1615 -14.9012 -13.5165 -13.4163 -12.9707 -12.9200 -12.6823 -12.6526 -12.4947 -12.3150 -12.2029 -11.9962 -11.8018 -11.6303 -11.3975 -11.1189 -10.5643 -10.4069 -10.3286 -10.2815 -10.1897 -10.1323 -9.9391 2.6377 3.5006 3.9899 4.6658 4.9222 5.6841 5.7088 6.4542 6.8687 7.0784 7.5441 7.9454 8.1180 8.5026 8.8583 9.0387 9.5044 9.8732 10.4316 10.6224 11.7444 13.2173 14.1561 15.1128 21.4925 22.4839 22.7634 22.9696 23.3027 23.7739 23.8894 24.0614 24.4222 24.8976 25.2516 25.5121 25.9975 26.0682 26.4427 26.7607 26.8993 27.3242 27.8283 28.1467 28.5160 28.9518 29.6244 29.6966 29.9201 30.1345 30.5059 30.9492 31.2715 31.4163 31.7210 31.9794 32.2422 32.5136 32.7427 32.9674 33.0842 33.3985 33.5753 33.7739 33.9951 34.4213 34.9626 35.1183 35.3383 35.8678 36.0462 36.2830 36.7007 37.1080 37.7061 37.7186 38.0454 38.9426 39.7055 40.8985 41.1981 45.1317 45.8202 45.9923 47.0376 47.4295 47.8108 47.8439 47.8700 47.9753 48.0846 48.1831 48.2518 48.2955 48.3154 48.3459 48.5277 48.5692 48.6464 48.8034 48.8910 48.9797 49.0120 49.2572 49.2930 49.7954 50.2356 50.7728 51.5433 52.0720 52.1884 52.5989 52.8076 53.3960 53.9222 54.7398 54.8421 55.7618 57.1264 60.7809 64.9522 65.1200 66.4393 67.0343 67.8265 68.6418 69.0555 69.7715 70.2813 70.5445 72.3596 72.5132 72.7989 73.6982 74.3033 74.6318 75.3511 76.1330 77.4731 81.3493 82.9004 87.7841 88.7629 88.9883 270.4032 686.5391 688.3593 690.6999 693.0744 693.4911 696.0119 697.0839 699.3901 890.6007 891.2012 899.1500 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697037 -0.397252 -0.403744 -0.408893 -0.828063 0.519913 0.526956 0.475284 0.474978 -0.947287 0.471626 -0.905803 0.478662 0.472902 0.470771 -0.895185 0.474136 -0.867752 0.474415 -0.855537 0.475113 0.483529 -0.902121 0.467069 0.465645 -0.931320 0.457471 0.457451 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3030 9.3973 9.4037 9.4089 8.8281 0.4801 0.4730 0.5247 0.5250 8.9473 0.5284 8.9058 0.5213 0.5271 0.5292 8.8952 0.5259 8.8678 0.5256 8.8555 0.5249 0.5165 8.9021 0.5329 0.5344 8.9313 0.5425 0.5425 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6970 -0.3973 -0.4037 -0.4089 -0.8281 0.5199 0.5270 0.4753 0.4750 -0.9473 0.4716 -0.9058 0.4787 0.4729 0.4708 -0.8952 0.4741 -0.8678 0.4744 -0.8555 0.4751 0.4835 -0.9021 0.4671 0.4656 -0.9313 0.4575 0.4575 3.6779 1.0009 0.9925 0.9913 1.7949 0.7533 0.7359 0.7981 0.7628 1.6208 0.8082 1.6646 0.7944 0.8020 0.7650 1.7009 0.7603 1.6903 0.7592 1.7408 0.7682 0.7517 1.6514 0.7697 0.8033 1.6219 0.8090 0.8116 3.6779 1.0009 0.9925 0.9913 1.7949 0.7533 0.7359 0.7981 0.7628 1.6208 0.8082 1.6646 0.7944 0.8020 0.7650 1.7009 0.7603 1.6903 0.7592 1.7408 0.7682 0.7517 1.6514 0.7697 0.8033 1.6219 0.8090 0.8116 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9702 0.9501 0.9148 0.7772 0.5191 0.4404 0.2274 0.2910 0.6229 0.1714 0.7532 0.6190 0.6446 0.1868 0.6347 0.7612 0.1573 0.1551 0.7586 0.1212 0.7608 0.7389 0.7501 0.1197 0.1092 0.7629 0.6821 0.6999 0.6912 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 19 26 22 23 22 24 25 26 25 27 -0.011432893 -934.229620410630 -5.68868 5.18176 -0.50693 19.37446 -18.08020 1.29426 -4.98498 2.53987 -2.44512 2.81259 7.14904 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5615,-1.7553,.4897;.0312,-2.9327,1.0073;1.9112,-1.9119,.1926;-.1473,-1.4088,-.6677;.4236,-.6899,1.5274;1.2035,-.03,1.6047;-.509,-.1402,1.5334;1.6009,2.0658,-1.058;-2.8255,-1.8635,.0663;-1.6779,.5491,1.5374;-1.5838,1.2848,.8747;2.308,.9985,1.7369;2.0884,1.644,1.0201;-2.3554,-.0695,1.1762;3.1251,.5752,1.4553;1.495,2.5978,-.2286;1.9602,3.4266,-.3829;-3.4192,-1.288,.5603;-3.6716,-1.8126,1.3283;-1.1771,.8544,-2.5375;-1.3351,-.0195,-2.1644;-1.693,.8792,-3.3507;1.602,1.0648,-2.4184;1.8821,.2032,-2.0918;.6416,.9684,-2.5697;-1.3188,2.4938,-.2481;-1.4092,2.0057,-1.0852;-.3576,2.6485,-.1805; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 939.5167267887 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 1.922e-02 Time for diagonalization 0.013 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 0.029 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5615,-1.7553,.4897;.0312,-2.9327,1.0073;1.9112,-1.9119,.1926;-.1473,-1.4088,-.6677;.4236,-.6899,1.5274;1.2035,-.03,1.6047;-.509,-.1402,1.5334;1.6009,2.0658,-1.058;-2.8255,-1.8635,.0663;-1.6779,.5491,1.5374;-1.5838,1.2848,.8747;2.308,.9985,1.7369;2.0884,1.644,1.0201;-2.3554,-.0695,1.1762;3.1251,.5752,1.4553;1.495,2.5978,-.2286;1.9602,3.4266,-.3829;-3.4192,-1.288,.5603;-3.6716,-1.8126,1.3283;-1.1771,.8544,-2.5375;-1.3351,-.0195,-2.1644;-1.693,.8792,-3.3507;1.602,1.0648,-2.4184;1.8821,.2032,-2.0918;.6416,.9684,-2.5697;-1.3188,2.4938,-.2481;-1.4092,2.0057,-1.0852;-.3576,2.6485,-.1805; 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 2004 GEPOL Volume 1278.4295 GEPOL Surface-area 958.2458 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31104930 939.51672679 -1873.82777609 -3167.45356398 1293.62578790 -0.08268450 -1862.84586857 928.53481927 2.00622080 56.000012947067 56.000012947067 112.000025894133 -59.255966251712 -5.082871340701 -64.338837592414 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5602 -681.5218 -681.4107 -530.8262 -530.8128 -530.6117 -530.4727 -530.4446 -530.3061 -530.2980 -530.0179 -192.0850 -35.5405 -34.2541 -34.1725 -31.2223 -30.8266 -30.6675 -30.5546 -30.3153 -30.1654 -29.8859 -29.7050 -17.5248 -17.1280 -16.5229 -16.3533 -16.2410 -16.1935 -16.1863 -16.0412 -15.8433 -15.7802 -15.1586 -14.9015 -13.5164 -13.4176 -12.9676 -12.9184 -12.6807 -12.6494 -12.4902 -12.3143 -12.2032 -11.9940 -11.8026 -11.6272 -11.3963 -11.1190 -10.5689 -10.4054 -10.3289 -10.2804 -10.1850 -10.1352 -9.9414 2.6359 3.4956 3.9982 4.6638 4.9332 5.6781 5.7093 6.4739 6.8811 7.0799 7.5521 7.9584 8.1108 8.5121 8.8645 9.0401 9.5179 9.8651 10.4433 10.6213 11.7575 13.2108 14.1651 15.1128 21.4845 22.4765 22.7643 22.9618 23.2917 23.7759 23.9038 24.0669 24.4168 24.8919 25.2528 25.5110 26.0049 26.0690 26.4380 26.7572 26.8969 27.3297 27.8164 28.1505 28.5171 28.9514 29.6400 29.6868 29.9225 30.1404 30.5018 30.9672 31.2683 31.4174 31.7195 31.9764 32.2531 32.5104 32.7528 32.9689 33.0612 33.3955 33.5825 33.7769 33.9887 34.4371 34.9690 35.1435 35.3398 35.8679 36.0609 36.3012 36.7011 37.1105 37.7158 37.7297 38.0604 38.9400 39.7075 40.9163 41.1986 45.1394 45.8272 45.9915 47.0377 47.4258 47.8186 47.8378 47.8738 47.9847 48.0802 48.1724 48.2540 48.2952 48.3188 48.3475 48.5263 48.5678 48.6485 48.8005 48.8954 48.9809 49.0080 49.2566 49.2873 49.8007 50.2383 50.7801 51.5516 52.0707 52.1813 52.6121 52.8091 53.4168 53.9445 54.7391 54.8554 55.7661 57.1488 60.8058 64.9428 65.1289 66.4622 67.0240 67.9025 68.6462 69.0520 69.7909 70.2757 70.5380 72.3358 72.5070 72.7883 73.7597 74.3227 74.6430 75.3768 76.1300 77.5263 81.3800 82.9404 87.7821 88.7677 88.9870 270.4091 686.5453 688.3521 690.7256 693.1017 693.5152 696.0165 697.0750 699.3877 890.5948 891.2147 899.1567 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.696786 -0.397771 -0.403167 -0.409414 -0.827858 0.520074 0.527361 0.475363 0.474733 -0.946862 0.471757 -0.905816 0.478615 0.472766 0.470863 -0.895511 0.474042 -0.868033 0.474330 -0.855494 0.475464 0.483720 -0.902777 0.467012 0.465916 -0.931154 0.457704 0.457349 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3032 9.3978 9.4032 9.4094 8.8279 0.4799 0.4726 0.5246 0.5253 8.9469 0.5282 8.9058 0.5214 0.5272 0.5291 8.8955 0.5260 8.8680 0.5257 8.8555 0.5245 0.5163 8.9028 0.5330 0.5341 8.9312 0.5423 0.5427 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6968 -0.3978 -0.4032 -0.4094 -0.8279 0.5201 0.5274 0.4754 0.4747 -0.9469 0.4718 -0.9058 0.4786 0.4728 0.4709 -0.8955 0.4740 -0.8680 0.4743 -0.8555 0.4755 0.4837 -0.9028 0.4670 0.4659 -0.9312 0.4577 0.4573 3.6782 1.0001 0.9934 0.9907 1.7950 0.7532 0.7355 0.7980 0.7632 1.6212 0.8082 1.6646 0.7946 0.8022 0.7649 1.7004 0.7604 1.6897 0.7593 1.7413 0.7679 0.7515 1.6506 0.7697 0.8033 1.6221 0.8088 0.8117 3.6782 1.0001 0.9934 0.9907 1.7950 0.7532 0.7355 0.7980 0.7632 1.6212 0.8082 1.6646 0.7946 0.8022 0.7649 1.7004 0.7604 1.6897 0.7593 1.7413 0.7679 0.7515 1.6506 0.7697 0.8033 1.6221 0.8088 0.8117 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9694 0.9510 0.9135 0.7782 0.5184 0.4404 0.2279 0.2905 0.6223 0.1717 0.7532 0.6191 0.6455 0.1866 0.6343 0.7612 0.1578 0.1545 0.7587 0.1208 0.7609 0.7385 0.7499 0.1209 0.1088 0.7629 0.6807 0.6999 0.6917 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 15 27 17 18 19 20 19 21 19 24 19 26 22 23 22 24 25 26 25 27 -0.011451462 -934.229638895186 -5.62690 5.15210 -0.47479 19.38591 -18.08062 1.30529 -5.02214 2.55223 -2.46991 2.83367 7.20261 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5615,-1.7553,.4897;.0312,-2.9327,1.0073;1.9112,-1.9119,.1926;-.1473,-1.4088,-.6677;.4236,-.6899,1.5274;1.2035,-.03,1.6047;-.509,-.1402,1.5334;1.6009,2.0658,-1.058;-2.8255,-1.8635,.0663;-1.6779,.5491,1.5374;-1.5838,1.2848,.8747;2.308,.9985,1.7369;2.0884,1.644,1.0201;-2.3554,-.0695,1.1762;3.1251,.5752,1.4553;1.495,2.5978,-.2286;1.9602,3.4266,-.3829;-3.4192,-1.288,.5603;-3.6716,-1.8126,1.3283;-1.1771,.8544,-2.5375;-1.3351,-.0195,-2.1644;-1.693,.8792,-3.3507;1.602,1.0648,-2.4184;1.8821,.2032,-2.0918;.6416,.9684,-2.5697;-1.3188,2.4938,-.2481;-1.4092,2.0057,-1.0852;-.3576,2.6485,-.1805; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 939.5167267887 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 1.922e-02 Time for diagonalization 0.013 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 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5615,-1.7553,.4897;.0312,-2.9327,1.0073;1.9112,-1.9119,.1926;-.1473,-1.4088,-.6677;.4236,-.6899,1.5274;1.2035,-.03,1.6047;-.509,-.1402,1.5334;1.6009,2.0658,-1.058;-2.8255,-1.8635,.0663;-1.6779,.5491,1.5374;-1.5838,1.2848,.8747;2.308,.9985,1.7369;2.0884,1.644,1.0201;-2.3554,-.0695,1.1762;3.1251,.5752,1.4553;1.495,2.5978,-.2286;1.9602,3.4266,-.3829;-3.4192,-1.288,.5603;-3.6716,-1.8126,1.3283;-1.1771,.8544,-2.5375;-1.3351,-.0195,-2.1644;-1.693,.8792,-3.3507;1.602,1.0648,-2.4184;1.8821,.2032,-2.0918;.6416,.9684,-2.5697;-1.3188,2.4938,-.2481;-1.4092,2.0057,-1.0852;-.3576,2.6485,-.1805; 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 2004 GEPOL Volume 1278.4295 GEPOL Surface-area 958.2458 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31107769 939.51672679 -1873.82780448 -3167.45531230 1293.62750783 -0.08268533 -1862.84772117 928.53664348 2.00621885 56.000012946537 56.000012946537 112.000025893074 -59.256018745210 -5.082873106818 -64.338891852028 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 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68.6456 69.0512 69.7918 70.2752 70.5376 72.3343 72.5063 72.7879 73.7593 74.3221 74.6429 75.3769 76.1278 77.5254 81.3791 82.9399 87.7820 88.7674 88.9870 270.4086 686.5420 688.3549 690.7230 693.0986 693.5142 696.0175 697.0690 699.3837 890.5951 891.2150 899.1570 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.696768 -0.397754 -0.403168 -0.409411 -0.827847 0.520092 0.527393 0.475341 0.474706 -0.947028 0.471814 -0.905904 0.478639 0.472812 0.470895 -0.895432 0.474011 -0.867943 0.474283 -0.855622 0.475512 0.483775 -0.902792 0.467017 0.465931 -0.931155 0.457720 0.457349 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3032 9.3978 9.4032 9.4094 8.8278 0.4799 0.4726 0.5247 0.5253 8.9470 0.5282 8.9059 0.5214 0.5272 0.5291 8.8954 0.5260 8.8679 0.5257 8.8556 0.5245 0.5162 8.9028 0.5330 0.5341 8.9312 0.5423 0.5427 5.0000 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