Orca 6.1.0 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 S O O O C C C O F F F F F C C C F F F F F O O C C F F F F C O O H 1 2 2 2 3 3 3 2 4 4 4 4 4 3 3 3 4 4 4 4 4 2 2 3 3 4 4 4 4 3 2 2 5 534.1341447999997 AuxInfo=1/0/N:25,24,30,15,16,6,14,5,7,27,28,26,19,20,21,29,11,13,17,18,9,10,12,32,31,2,3,4,23,22,8,1/E:(10,11)(14,15,16)(17,18)(19,20)(21,22)(26,27,28)/CRV:1.3,2.3,3.3,25.1,26.1,27.1,28.1/rA:33nSO1O1O1CCCOFFFFFCCCFFFFFOOC3C3FFFFC3O1OH/rB:s1;s1;s1;s1;s5;;s6s7;s5;s5;s6;s7;s6;s7;;s15;s14;s14;s15;s16;s16;s14s15;s7;s23;s24;s24;s25;s25;s16;s15;s30;s30;s32;/rC:-5.3446,2.404,1.77;-6.0126,2.1416,.4948;-3.9421,2.8262,1.7256;-6.184,3.1619,2.7582;-5.2901,.6851,2.5975;-5.1902,.6835,4.1522;-3.8901,1.912,5.8131;-4.1954,1.5774,4.5108;-4.2205,.0048,2.1137;-6.403,-.018,2.2813;-6.3726,.9827,4.7088;-4.5386,1.1282,6.7144;-4.8664,-.571,4.5767;-4.2517,3.4067,6.1146;-6.2141,4.8173,6.0102;-7.7405,4.5092,5.9541;-3.8878,3.6775,7.393;-3.5294,4.2223,5.3195;-5.9916,5.3601,7.2414;-8.0935,3.9153,4.8169;-8.099,3.7178,6.9786;-5.5955,3.5545,5.9219;-2.5063,1.8192,6.0224;-1.8294,.7941,5.4635;-1.0127,.9367,4.4303;-1.947,-.3899,6.0838;-.2656,-.0482,3.9585;-.8302,2.0638,3.7819;-8.4265,5.662,6.0642;-5.7805,5.8784,4.9194;-5.525,6.9916,5.2958;-5.7833,5.4987,3.6716;-5.9294,4.522,3.4113; Method Hartree-Fock(GTOs) IntName 11_14 HFTyp RHF Charge -1 Mult 1 NEL 262 Dim 1017 ENuc 4626.5989835683 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 2.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 16 8 8 8 6 6 6 8 9 9 9 9 9 6 6 6 9 9 9 9 9 8 8 6 6 9 9 9 9 6 8 8 1 534.1341447999997 AuxInfo=1/0/N:25,24,30,15,16,6,14,5,7,27,28,26,19,20,21,29,11,13,17,18,9,10,12,32,31,2,3,4,23,22,8,1/E:(10,11)(14,15,16)(17,18)(19,20)(21,22)(26,27,28)/CRV:1.3,2.3,3.3,25.1,26.1,27.1,28.1/rA:33nSO1O1O1CCCOFFFFFCCCFFFFFOOC3C3FFFFC3O1OH/rB:s1;s1;s1;s1;s5;;s6s7;s5;s5;s6;s7;s6;s7;;s15;s14;s14;s15;s16;s16;s14s15;s7;s23;s24;s24;s25;s25;s16;s15;s30;s30;s32;/rC:-5.3446,2.404,1.77;-6.0126,2.1416,.4948;-3.9421,2.8262,1.7256;-6.184,3.1619,2.7582;-5.2901,.6851,2.5975;-5.1902,.6835,4.1522;-3.8901,1.912,5.8131;-4.1954,1.5774,4.5108;-4.2205,.0048,2.1137;-6.403,-.018,2.2813;-6.3726,.9827,4.7088;-4.5386,1.1282,6.7144;-4.8664,-.571,4.5767;-4.2517,3.4067,6.1146;-6.2141,4.8173,6.0102;-7.7405,4.5092,5.9541;-3.8878,3.6775,7.393;-3.5294,4.2223,5.3195;-5.9916,5.3601,7.2414;-8.0935,3.9153,4.8169;-8.099,3.7178,6.9786;-5.5955,3.5545,5.9219;-2.5063,1.8192,6.0224;-1.8294,.7941,5.4635;-1.0127,.9367,4.4303;-1.947,-.3899,6.0838;-.2656,-.0482,3.9585;-.8302,2.0638,3.7819;-8.4265,5.662,6.0642;-5.7805,5.8784,4.9194;-5.525,6.9916,5.2958;-5.7833,5.4987,3.6716;-5.9294,4.522,3.4113; -1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVP/C VeryTightSCF maxcore 10000 pal nprocs 8 534.1341447999997 AuxInfo=1/0/N:25,24,30,15,16,6,14,5,7,27,28,26,19,20,21,29,11,13,17,18,9,10,12,32,31,2,3,4,23,22,8,1/E:(10,11)(14,15,16)(17,18)(19,20)(21,22)(26,27,28)/CRV:1.3,2.3,3.3,25.1,26.1,27.1,28.1/rA:33nSO1O1O1CCCOFFFFFCCCFFFFFOOC3C3FFFFC3O1OH/rB:s1;s1;s1;s1;s5;;s6s7;s5;s5;s6;s7;s6;s7;;s15;s14;s14;s15;s16;s16;s14s15;s7;s23;s24;s24;s25;s25;s16;s15;s30;s30;s32;/rC:-5.3446,2.404,1.77;-6.0126,2.1416,.4948;-3.9421,2.8262,1.7256;-6.184,3.1619,2.7582;-5.2901,.6851,2.5975;-5.1902,.6835,4.1522;-3.8901,1.912,5.8131;-4.1954,1.5774,4.5108;-4.2205,.0048,2.1137;-6.403,-.018,2.2813;-6.3726,.9827,4.7088;-4.5386,1.1282,6.7144;-4.8664,-.571,4.5767;-4.2517,3.4067,6.1146;-6.2141,4.8173,6.0102;-7.7405,4.5092,5.9541;-3.8878,3.6775,7.393;-3.5294,4.2223,5.3195;-5.9916,5.3601,7.2414;-8.0935,3.9153,4.8169;-8.099,3.7178,6.9786;-5.5955,3.5545,5.9219;-2.5063,1.8192,6.0224;-1.8294,.7941,5.4635;-1.0127,.9367,4.4303;-1.947,-.3899,6.0838;-.2656,-.0482,3.9585;-.8302,2.0638,3.7819;-8.4265,5.662,6.0642;-5.7805,5.8784,4.9194;-5.525,6.9916,5.2958;-5.7833,5.4987,3.6716;-5.9294,4.522,3.4113; -2730.98673601229166 4626.59898356833310 -7357.58571958062475 -13046.32909977922463 5688.74338019859988 -5458.73970015411032 2727.75296414181821 2.00118550760021 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2505.5684 -715.2525 -715.1544 -714.9146 -714.9007 -714.8887 -714.8551 -714.8467 -714.8301 -714.7208 -714.5155 -714.4660 -714.3259 -714.0067 -713.9937 -560.0029 -559.8179 -559.7736 -557.8471 -556.8251 -556.1453 -555.8331 -555.8319 -311.5905 -311.2488 -311.0196 -310.9888 -309.3154 -309.2649 -309.0718 -308.4634 -307.9127 -246.0373 -183.0875 -183.0629 -183.0530 -45.2785 -44.6052 -44.5606 -44.3099 -43.6424 -43.2836 -43.2182 -42.9512 -42.8965 -42.6531 -42.6356 -42.4616 -42.1952 -41.5850 -38.9420 -38.1177 -37.4386 -37.2555 -36.7496 -34.7214 -32.9712 -32.8879 -28.5190 -27.6113 -26.9106 -25.6567 -23.9729 -23.3263 -22.9420 -22.2003 -21.6878 -21.3347 -21.2057 -21.1138 -20.8604 -20.6809 -20.5199 -20.4126 -20.2616 -20.0835 -19.9663 -19.8779 -19.6239 -19.3851 -19.1098 -19.0301 -18.5697 -18.2620 -18.0032 -17.9491 -17.7690 -17.5940 -17.4087 -17.3642 -17.2937 -17.1816 -17.1523 -17.0986 -16.8054 -16.7420 -16.6550 -16.4888 -16.2801 -16.2641 -16.2403 -16.1255 -16.0790 -16.0308 -15.8509 -15.8328 -15.6852 -15.6111 -15.3116 -15.1902 -14.9524 -14.9297 -14.7565 -14.5682 -14.4031 -14.3785 -13.8373 -13.7270 -13.6797 -13.2038 -12.6107 -12.5141 -11.3060 -11.1427 -10.4641 -10.3127 -10.0665 -10.0132 -9.3017 -8.9578 -8.7031 6.4791 6.9269 6.9954 7.9086 8.2822 8.3629 8.4345 8.7034 8.9497 9.0769 9.3657 -1.0000000 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 31 32 S O O O C C C O F F F F F C C C F F F F F O O C C F F F F C O O H 1.199985 -0.621584 -0.618686 -0.661705 0.385267 0.626153 0.615968 -0.369625 -0.250543 -0.243016 -0.229145 -0.243603 -0.253570 0.596880 0.438900 0.637371 -0.238054 -0.231165 -0.242319 -0.207334 -0.234241 -0.324127 -0.325954 0.308705 0.485157 -0.243656 -0.228925 -0.204869 -0.235366 0.426132 -0.433693 -0.402484 0.323147 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 S O O O C C C O F F F F F C C C F F F F F O O C C F F F F C O O H 0.664669 -0.391397 -0.398773 -0.319182 -0.471694 -0.498520 -0.425932 0.274351 0.128916 0.136498 0.173853 0.154562 0.131269 -0.483751 -0.308906 -0.521195 0.147450 0.174287 0.150989 0.193086 0.159699 0.263213 0.275115 -0.361719 -0.352340 0.152950 0.180670 0.208368 0.159047 -0.414022 0.067988 0.332089 -0.181638 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 S O O O C C C O F F F F F C C C F F F F F O O C C F F F F C O O H 14.8000 8.6216 8.6187 8.6617 5.6147 5.3738 5.3840 8.3696 9.2505 9.2430 9.2291 9.2436 9.2536 5.4031 5.5611 5.3626 9.2381 9.2312 9.2423 9.2073 9.2342 8.3241 8.3260 5.6913 5.5148 9.2437 9.2289 9.2049 9.2354 5.5739 8.4337 8.4025 0.6769 16.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 8.0000 9.0000 9.0000 9.0000 9.0000 9.0000 6.0000 6.0000 6.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 6.0000 6.0000 9.0000 9.0000 9.0000 9.0000 6.0000 8.0000 8.0000 1.0000 1.2000 -0.6216 -0.6187 -0.6617 0.3853 0.6262 0.6160 -0.3696 -0.2505 -0.2430 -0.2291 -0.2436 -0.2536 0.5969 0.4389 0.6374 -0.2381 -0.2312 -0.2423 -0.2073 -0.2342 -0.3241 -0.3260 0.3087 0.4852 -0.2437 -0.2289 -0.2049 -0.2354 0.4261 -0.4337 -0.4025 0.3231 5.8554 1.8236 1.8003 1.6942 4.0024 4.2068 4.1236 2.0293 1.0067 1.0204 1.0340 1.0119 0.9992 4.2799 4.0237 4.2598 1.0243 1.0372 1.0183 1.0753 1.0365 2.0559 2.0390 4.0088 4.1010 0.9921 1.0375 1.0685 1.0386 4.3495 2.0578 2.0492 1.0215 5.8554 1.8236 1.8003 1.6942 4.0024 4.2068 4.1236 2.0293 1.0067 1.0204 1.0340 1.0119 0.9992 4.2799 4.0237 4.2598 1.0243 1.0372 1.0183 1.0753 1.0365 2.0559 2.0390 4.0088 4.1010 0.9921 1.0375 1.0685 1.0386 4.3495 2.0578 2.0492 1.0215 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.7620 1.7305 1.4781 0.8380 0.1919 0.9849 0.9888 0.9987 1.0233 1.0261 0.9913 0.9767 0.9797 0.9705 1.0533 1.0202 1.0169 1.1046 0.9754 0.9852 0.9621 0.9552 1.0885 1.0503 1.0574 1.0188 1.9592 0.9863 1.0429 1.0747 2.0280 1.2854 0.7776 0 1 0 2 0 3 0 4 3 32 4 5 4 8 4 9 5 7 5 10 5 12 6 7 6 11 6 13 6 22 13 16 13 17 13 21 14 15 14 18 14 21 14 29 15 19 15 20 15 28 22 23 23 24 23 25 24 26 24 27 29 30 29 31 31 32 -2730.986736011 -2737.892958818 0.012517029 DLPNO BASED -0.240692979 -7.146915787 -2737.892958818 -2738.133651798 -2738.133651797591 -1.285963639 2.121459585 0.835495945 7.652746646 -9.240277246 -1.587530601 -8.213171799 11.100805564 2.887633765 SCF 3.399519914 8.640892918